1-chloro-3-(propan-2-yloxymethyl)benzene;1-methoxy-3-(methoxymethyl)benzene;1-methyl-3-(propan-2-yloxymethyl)benzene;3-methyl-5-(propan-2-yloxymethyl)benzonitrile;3-(2-methylpropoxy)benzonitrile;bis(3-(propan-2-yloxymethyl)benzonitrile)

C75H95ClN4O8 — CID 165081490

IUPAC1-chloro-3-(propan-2-yloxymethyl)benzene;1-methoxy-3-(methoxymethyl)benzene;1-methyl-3-(propan-2-yloxymethyl)benzene;3-methyl-5-(propan-2-yloxymethyl)benzonitrile;3-(2-methylpropoxy)benzonitrile;bis(3-(propan-2-yloxymethyl)benzonitrile)
SMILESCC(C)COc1cccc(C#N)c1.CC(C)OCc1cccc(C#N)c1.CC(C)OCc1cccc(C#N)c1.CC(C)OCc1cccc(Cl)c1.COCc1cccc(OC)c1.Cc1cc(C#N)cc(COC(C)C)c1.Cc1cccc(COC(C)C)c1
InChIInChI=1S/C12H15NO.3C11H13NO.C11H16O.C10H13ClO.C9H12O2/c1-9(2)14-8-12-5-10(3)4-11(6-12)7-13;2*1-9(2)13-8-11-5-3-4-10(6-11)7-12;1-9(2)8-13-11-5-3-4-10(6-11)7-12;1-9(2)12-8-11-6-4-5-10(3)7-11;1-8(2)12-7-9-4-3-5-10(11)6-9;1-10-7-8-4-3-5-9(6-8)11-2/h4-6,9H,8H2,1-3H3;3*3-6,9H,8H2,1-2H3;4-7,9H,8H2,1-3H3;3-6,8H,7H2,1-2H3;3-6H,7H2,1-2H3
InChIKeyVEWLPBOTGONNPC-UHFFFAOYSA-N
MW1216.06 g/mol
LogP18.38
Rot. Bonds21

About 1-chloro-3-(propan-2-yloxymethyl)benzene;1-methoxy-3-(methoxymethyl)benzene;1-methyl-3-(propan-2-yloxymethyl)benzene;3-methyl-5-(propan-2-yloxymethyl)benzonitrile;3-(2-methylpropoxy)benzonitrile;bis(3-(propan-2-yloxymethyl)benzonitrile)

1-chloro-3-(propan-2-yloxymethyl)benzene;1-methoxy-3-(methoxymethyl)benzene;1-methyl-3-(propan-2-yloxymethyl)benzene;3-methyl-5-(propan-2-yloxymethyl)benzonitrile;3-(2-methylpropoxy)benzonitrile;bis(3-(propan-2-yloxymethyl)benzonitrile) (PubChem CID 165081490) has the molecular formula C75H95ClN4O8 and a molecular weight of 1216.06 g/mol. Its IUPAC name is 1-chloro-3-(propan-2-yloxymethyl)benzene;1-methoxy-3-(methoxymethyl)benzene;1-methyl-3-(propan-2-yloxymethyl)benzene;3-methyl-5-(propan-2-yloxymethyl)benzonitrile;3-(2-methylpropoxy)benzonitrile;bis(3-(propan-2-yloxymethyl)benzonitrile).

Molecular Properties

Compound Name1-chloro-3-(propan-2-yloxymethyl)benzene;1-methoxy-3-(methoxymethyl)benzene;1-methyl-3-(propan-2-yloxymethyl)benzene;3-methyl-5-(propan-2-yloxymethyl)benzonitrile;3-(2-methylpropoxy)benzonitrile;bis(3-(propan-2-yloxymethyl)benzonitrile)
PubChem CID165081490
Molecular FormulaC75H95ClN4O8
Molecular Weight1216.06 g/mol
Exact Mass1214.68
IUPAC Name1-chloro-3-(propan-2-yloxymethyl)benzene;1-methoxy-3-(methoxymethyl)benzene;1-methyl-3-(propan-2-yloxymethyl)benzene;3-methyl-5-(propan-2-yloxymethyl)benzonitrile;3-(2-methylpropoxy)benzonitrile;bis(3-(propan-2-yloxymethyl)benzonitrile)
SMILESCC(C)COc1cccc(C#N)c1.CC(C)OCc1cccc(C#N)c1.CC(C)OCc1cccc(C#N)c1.CC(C)OCc1cccc(Cl)c1.COCc1cccc(OC)c1.Cc1cc(C#N)cc(COC(C)C)c1.Cc1cccc(COC(C)C)c1
InChIInChI=1S/C12H15NO.3C11H13NO.C11H16O.C10H13ClO.C9H12O2/c1-9(2)14-8-12-5-10(3)4-11(6-12)7-13;2*1-9(2)13-8-11-5-3-4-10(6-11)7-12;1-9(2)8-13-11-5-3-4-10(6-11)7-12;1-9(2)12-8-11-6-4-5-10(3)7-11;1-8(2)12-7-9-4-3-5-10(11)6-9;1-10-7-8-4-3-5-9(6-8)11-2/h4-6,9H,8H2,1-3H3;3*3-6,9H,8H2,1-2H3;4-7,9H,8H2,1-3H3;3-6,8H,7H2,1-2H3;3-6H,7H2,1-2H3
InChIKeyVEWLPBOTGONNPC-UHFFFAOYSA-N
XLogP18.38
TPSA169.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.06
LogP ≤ 518.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 1-chloro-3-(propan-2-yloxymethyl)benzene;1-methoxy-3-(methoxymethyl)benzene;1-methyl-3-(propan-2-yloxymethyl)benzene;3-methyl-5-(propan-2-yloxymethyl)benzonitrile;3-(2-methylpropoxy)benzonitrile;bis(3-(propan-2-yloxymethyl)benzonitrile) with MolForge

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Related Compounds

3-methyl-5-(propan-2-yloxymethyl)benzonitrile
CID 159553333
1-methyl-3-(propan-2-yloxymethyl)benzene
CID 10464662
1-chloro-3-[(3-methoxyphenyl)methoxy]benzene
CID 60627845
3-methoxy-5-(2-methylpropoxy)benzonitrile
CID 103566832
(3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate
CID 47718097
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
3-[[2-[(1R)-1-aminoethyl]-5-methoxyphenoxy]methyl]benzonitrile
CID 82000539
3-(1-aminopropan-2-yloxymethyl)benzonitrile
CID 82352748
4-[(3-methylphenyl)methoxy]benzonitrile
CID 2226315
3-(2-hydroxypropoxy)benzonitrile
CID 54593211
1-chloro-3-[(4-methoxyphenoxy)methyl]benzene
CID 112788879
3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile
CID 102665777

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(propan-2-yloxymethyl)benzene;1-methoxy-3-(methoxymethyl)benzene;1-methyl-3-(propan-2-yloxymethyl)benzene;3-methyl-5-(propan-2-yloxymethyl)benzonitrile;3-(2-methylpropoxy)benzonitrile;bis(3-(propan-2-yloxymethyl)benzonitrile)?
The IUPAC name of 1-chloro-3-(propan-2-yloxymethyl)benzene;1-methoxy-3-(methoxymethyl)benzene;1-methyl-3-(propan-2-yloxymethyl)benzene;3-methyl-5-(propan-2-yloxymethyl)benzonitrile;3-(2-methylpropoxy)benzonitrile;bis(3-(propan-2-yloxymethyl)benzonitrile) (CID 165081490) is 1-chloro-3-(propan-2-yloxymethyl)benzene;1-methoxy-3-(methoxymethyl)benzene;1-methyl-3-(propan-2-yloxymethyl)benzene;3-methyl-5-(propan-2-yloxymethyl)benzonitrile;3-(2-methylpropoxy)benzonitrile;bis(3-(propan-2-yloxymethyl)benzonitrile).
What is the SMILES notation for 1-chloro-3-(propan-2-yloxymethyl)benzene;1-methoxy-3-(methoxymethyl)benzene;1-methyl-3-(propan-2-yloxymethyl)benzene;3-methyl-5-(propan-2-yloxymethyl)benzonitrile;3-(2-methylpropoxy)benzonitrile;bis(3-(propan-2-yloxymethyl)benzonitrile)?
The canonical SMILES for 1-chloro-3-(propan-2-yloxymethyl)benzene;1-methoxy-3-(methoxymethyl)benzene;1-methyl-3-(propan-2-yloxymethyl)benzene;3-methyl-5-(propan-2-yloxymethyl)benzonitrile;3-(2-methylpropoxy)benzonitrile;bis(3-(propan-2-yloxymethyl)benzonitrile) is CC(C)COc1cccc(C#N)c1.CC(C)OCc1cccc(C#N)c1.CC(C)OCc1cccc(C#N)c1.CC(C)OCc1cccc(Cl)c1.COCc1cccc(OC)c1.Cc1cc(C#N)cc(COC(C)C)c1.Cc1cccc(COC(C)C)c1.
What is the InChIKey of 1-chloro-3-(propan-2-yloxymethyl)benzene;1-methoxy-3-(methoxymethyl)benzene;1-methyl-3-(propan-2-yloxymethyl)benzene;3-methyl-5-(propan-2-yloxymethyl)benzonitrile;3-(2-methylpropoxy)benzonitrile;bis(3-(propan-2-yloxymethyl)benzonitrile)?
The InChIKey is VEWLPBOTGONNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.3C11H13NO.C11H16O.C10H13ClO.C9H12O2/c1-9(2)14-8-12-5-10(3)4-11(6-12)7-13;2*1-9(2)13-8-11-5-3-4-10(6-11)7-12;1-9(2)8-13-11-5-3-4-10(6-11)7-12;1-9(2)12-8-11-6-4-5-10(3)7-11;1-8(2)12-7-9-4-3-5-10(11)6-9;1-10-7-8-4-3-5-9(6-8)11-2/h4-6,9H,8H2,1-3H3;3*3-6,9H,8H2,1-2H3;4-7,9H,8H2,1-3H3;3-6,8H,7H2,1-2H3;3-6H,7H2,1-2H3.
What are the key properties of 1-chloro-3-(propan-2-yloxymethyl)benzene;1-methoxy-3-(methoxymethyl)benzene;1-methyl-3-(propan-2-yloxymethyl)benzene;3-methyl-5-(propan-2-yloxymethyl)benzonitrile;3-(2-methylpropoxy)benzonitrile;bis(3-(propan-2-yloxymethyl)benzonitrile)?
1-chloro-3-(propan-2-yloxymethyl)benzene;1-methoxy-3-(methoxymethyl)benzene;1-methyl-3-(propan-2-yloxymethyl)benzene;3-methyl-5-(propan-2-yloxymethyl)benzonitrile;3-(2-methylpropoxy)benzonitrile;bis(3-(propan-2-yloxymethyl)benzonitrile) has a molecular weight of 1216.06 g/mol, XLogP of 18.38, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(propan-2-yloxymethyl)benzene;1-methoxy-3-(methoxymethyl)benzene;1-methyl-3-(propan-2-yloxymethyl)benzene;3-methyl-5-(propan-2-yloxymethyl)benzonitrile;3-(2-methylpropoxy)benzonitrile;bis(3-(propan-2-yloxymethyl)benzonitrile) is sourced from PubChem (CID 165081490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).