N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-2-amine

C16H26ClNO2 — CID 63061825

IUPACN-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
SMILESCCC(C)Oc1c(Cl)cc(CNC(C)(C)C)cc1OC
InChIInChI=1S/C16H26ClNO2/c1-7-11(2)20-15-13(17)8-12(9-14(15)19-6)10-18-16(3,4)5/h8-9,11,18H,7,10H2,1-6H3
InChIKeyXOQMELIPGHSFFW-UHFFFAOYSA-N
MW299.84 g/mol
LogP4.41
Rot. Bonds6

About N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-2-amine

N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-2-amine (PubChem CID 63061825) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
PubChem CID63061825
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC NameN-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
SMILESCCC(C)Oc1c(Cl)cc(CNC(C)(C)C)cc1OC
InChIInChI=1S/C16H26ClNO2/c1-7-11(2)20-15-13(17)8-12(9-14(15)19-6)10-18-16(3,4)5/h8-9,11,18H,7,10H2,1-6H3
InChIKeyXOQMELIPGHSFFW-UHFFFAOYSA-N
XLogP4.41
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63056484
1-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-N-methylmethanamine
CID 43276505
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4717186
N-[[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63061644
N-[[3-chloro-5-methoxy-4-(methoxymethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 65365611
N-[(4-butan-2-yloxy-3,5-dimethylphenyl)methyl]-2-methylpropan-2-amine
CID 63501583
N-[[3-chloro-4-(cyclopropylmethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 63062164
N-[[3-chloro-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63062497
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 17155612
N-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 106436918
N-[(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine
CID 107890952
N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43213831

Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-2-amine (CID 63061825) is N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-2-amine is CCC(C)Oc1c(Cl)cc(CNC(C)(C)C)cc1OC.
What is the InChIKey of N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-2-amine?
The InChIKey is XOQMELIPGHSFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2/c1-7-11(2)20-15-13(17)8-12(9-14(15)19-6)10-18-16(3,4)5/h8-9,11,18H,7,10H2,1-6H3.
What are the key properties of N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-2-amine?
N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-2-amine has a molecular weight of 299.84 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63061825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).