1-[5-chloro-3-methoxy-2-(2-methylpentoxy)phenyl]butan-2-amine

C17H28ClNO2 — CID 104667125

IUPAC1-[5-chloro-3-methoxy-2-(2-methylpentoxy)phenyl]butan-2-amine
SMILESCCCC(C)COc1c(CC(N)CC)cc(Cl)cc1OC
InChIInChI=1S/C17H28ClNO2/c1-5-7-12(3)11-21-17-13(9-15(19)6-2)8-14(18)10-16(17)20-4/h8,10,12,15H,5-7,9,11,19H2,1-4H3
InChIKeyFZEOLQUBYWXQHY-UHFFFAOYSA-N
MW313.87 g/mol
LogP4.44
Rot. Bonds9

About 1-[5-chloro-3-methoxy-2-(2-methylpentoxy)phenyl]butan-2-amine

1-[5-chloro-3-methoxy-2-(2-methylpentoxy)phenyl]butan-2-amine (PubChem CID 104667125) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is 1-[5-chloro-3-methoxy-2-(2-methylpentoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[5-chloro-3-methoxy-2-(2-methylpentoxy)phenyl]butan-2-amine
PubChem CID104667125
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC Name1-[5-chloro-3-methoxy-2-(2-methylpentoxy)phenyl]butan-2-amine
SMILESCCCC(C)COc1c(CC(N)CC)cc(Cl)cc1OC
InChIInChI=1S/C17H28ClNO2/c1-5-7-12(3)11-21-17-13(9-15(19)6-2)8-14(18)10-16(17)20-4/h8,10,12,15H,5-7,9,11,19H2,1-4H3
InChIKeyFZEOLQUBYWXQHY-UHFFFAOYSA-N
XLogP4.44
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-chloro-2-(2,2-difluoroethoxy)-3-methoxyphenyl]butan-2-amine
CID 104667098
1-[5-chloro-2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]butan-2-amine
CID 114526354
1-[5-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]butan-2-amine
CID 104667102
1-[3,5-dichloro-2-(2-methylpentoxy)phenyl]propan-2-amine
CID 63421886
1-[5-chloro-2-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methoxyphenyl]butan-2-amine
CID 106439695
1-(5-chloro-3-methoxy-2-propoxyphenyl)propan-2-amine
CID 104666968
1-[5-chloro-3-methoxy-2-(1,3-thiazol-2-ylmethoxy)phenyl]butan-2-amine
CID 104667100
1-[5-chloro-3-methoxy-2-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine
CID 104667097
1-[4-methoxy-2-(2-methylpentoxy)phenyl]butan-2-amine
CID 62266259
1-(5-chloro-2-hexoxy-3-methoxyphenyl)propan-2-amine
CID 104667028
5-chloro-1-(chloromethyl)-2-(2-ethylbutoxy)-3-methoxybenzene
CID 113438867
2-[3-chloro-5-methoxy-4-(2-methylpentoxy)phenyl]ethanamine
CID 55055676

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-methoxy-2-(2-methylpentoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[5-chloro-3-methoxy-2-(2-methylpentoxy)phenyl]butan-2-amine (CID 104667125) is 1-[5-chloro-3-methoxy-2-(2-methylpentoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[5-chloro-3-methoxy-2-(2-methylpentoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[5-chloro-3-methoxy-2-(2-methylpentoxy)phenyl]butan-2-amine is CCCC(C)COc1c(CC(N)CC)cc(Cl)cc1OC.
What is the InChIKey of 1-[5-chloro-3-methoxy-2-(2-methylpentoxy)phenyl]butan-2-amine?
The InChIKey is FZEOLQUBYWXQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO2/c1-5-7-12(3)11-21-17-13(9-15(19)6-2)8-14(18)10-16(17)20-4/h8,10,12,15H,5-7,9,11,19H2,1-4H3.
What are the key properties of 1-[5-chloro-3-methoxy-2-(2-methylpentoxy)phenyl]butan-2-amine?
1-[5-chloro-3-methoxy-2-(2-methylpentoxy)phenyl]butan-2-amine has a molecular weight of 313.87 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-methoxy-2-(2-methylpentoxy)phenyl]butan-2-amine is sourced from PubChem (CID 104667125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).