4-chloro-3-methoxy-N-[(4-propan-2-yloxyphenyl)methyl]aniline

C17H20ClNO2 — CID 107621263

IUPAC4-chloro-3-methoxy-N-[(4-propan-2-yloxyphenyl)methyl]aniline
SMILESCOc1cc(NCc2ccc(OC(C)C)cc2)ccc1Cl
InChIInChI=1S/C17H20ClNO2/c1-12(2)21-15-7-4-13(5-8-15)11-19-14-6-9-16(18)17(10-14)20-3/h4-10,12,19H,11H2,1-3H3
InChIKeyPPBDANHIECOSKW-UHFFFAOYSA-N
MW305.81 g/mol
LogP4.75
Rot. Bonds6

About 4-chloro-3-methoxy-N-[(4-propan-2-yloxyphenyl)methyl]aniline

4-chloro-3-methoxy-N-[(4-propan-2-yloxyphenyl)methyl]aniline (PubChem CID 107621263) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 4-chloro-3-methoxy-N-[(4-propan-2-yloxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-3-methoxy-N-[(4-propan-2-yloxyphenyl)methyl]aniline
PubChem CID107621263
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name4-chloro-3-methoxy-N-[(4-propan-2-yloxyphenyl)methyl]aniline
SMILESCOc1cc(NCc2ccc(OC(C)C)cc2)ccc1Cl
InChIInChI=1S/C17H20ClNO2/c1-12(2)21-15-7-4-13(5-8-15)11-19-14-6-9-16(18)17(10-14)20-3/h4-10,12,19H,11H2,1-3H3
InChIKeyPPBDANHIECOSKW-UHFFFAOYSA-N
XLogP4.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(4-chloro-3-methoxyanilino)methyl]phenyl]methanol
CID 107266036
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
CID 107265945
3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 107572877
N'-(3-chloro-4-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808245
methyl 4-[(4-chloro-3-methoxyanilino)methyl]benzoate
CID 107272146
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-methoxyaniline
CID 107265964
N-[(3-bromo-4-methylphenyl)methyl]-4-chloro-3-methoxyaniline
CID 107621235
N-benzyl-4-propan-2-yloxyaniline
CID 28969524
4-chloro-N-(furan-3-ylmethyl)-3-methoxyaniline
CID 107268066
2-bromo-4-[(4-chloro-3-methoxyanilino)methyl]phenol
CID 107621009
4-chloro-3-methoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 107272154
N-[(2,5-dimethoxyphenyl)methyl]-4-propan-2-yloxyaniline
CID 39424379

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methoxy-N-[(4-propan-2-yloxyphenyl)methyl]aniline?
The IUPAC name of 4-chloro-3-methoxy-N-[(4-propan-2-yloxyphenyl)methyl]aniline (CID 107621263) is 4-chloro-3-methoxy-N-[(4-propan-2-yloxyphenyl)methyl]aniline.
What is the SMILES notation for 4-chloro-3-methoxy-N-[(4-propan-2-yloxyphenyl)methyl]aniline?
The canonical SMILES for 4-chloro-3-methoxy-N-[(4-propan-2-yloxyphenyl)methyl]aniline is COc1cc(NCc2ccc(OC(C)C)cc2)ccc1Cl.
What is the InChIKey of 4-chloro-3-methoxy-N-[(4-propan-2-yloxyphenyl)methyl]aniline?
The InChIKey is PPBDANHIECOSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-12(2)21-15-7-4-13(5-8-15)11-19-14-6-9-16(18)17(10-14)20-3/h4-10,12,19H,11H2,1-3H3.
What are the key properties of 4-chloro-3-methoxy-N-[(4-propan-2-yloxyphenyl)methyl]aniline?
4-chloro-3-methoxy-N-[(4-propan-2-yloxyphenyl)methyl]aniline has a molecular weight of 305.81 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methoxy-N-[(4-propan-2-yloxyphenyl)methyl]aniline is sourced from PubChem (CID 107621263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).