2,6-dichloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline

C17H17Cl2NO — CID 65467984

IUPAC2,6-dichloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(C(Nc2c(Cl)cccc2Cl)C2CC2)cc1
InChIInChI=1S/C17H17Cl2NO/c1-21-13-9-7-12(8-10-13)16(11-5-6-11)20-17-14(18)3-2-4-15(17)19/h2-4,7-11,16,20H,5-6H2,1H3
InChIKeyCHFILCKYKWYJNU-UHFFFAOYSA-N
MW322.24 g/mol
LogP5.57
Rot. Bonds5

About 2,6-dichloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline

2,6-dichloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline (PubChem CID 65467984) has the molecular formula C17H17Cl2NO and a molecular weight of 322.24 g/mol. Its IUPAC name is 2,6-dichloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2,6-dichloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline
PubChem CID65467984
Molecular FormulaC17H17Cl2NO
Molecular Weight322.24 g/mol
Exact Mass321.07
IUPAC Name2,6-dichloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(C(Nc2c(Cl)cccc2Cl)C2CC2)cc1
InChIInChI=1S/C17H17Cl2NO/c1-21-13-9-7-12(8-10-13)16(11-5-6-11)20-17-14(18)3-2-4-15(17)19/h2-4,7-11,16,20H,5-6H2,1H3
InChIKeyCHFILCKYKWYJNU-UHFFFAOYSA-N
XLogP5.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.24
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[cyclopropyl-(4-methoxyphenyl)methyl]-3-methoxyaniline
CID 43765565
N-[cyclopropyl-(4-methoxyphenyl)methyl]hydroxylamine
CID 82684518
N-[cyclopropyl-(4-methylphenyl)methyl]-4-methoxyaniline
CID 43765997
[cyclopropyl-(4-methoxyphenyl)methyl]hydrazine
CID 53403096
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]acetamide
CID 112804532
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-fluoroaniline
CID 43763348
5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-methylaniline
CID 43755230
N-[cyclopropyl-(4-methoxyphenyl)methyl]-3,5-dimethylaniline
CID 43764004
2-bromo-5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline
CID 81267879
N-[(4-chlorophenyl)-cyclopropylmethyl]-4-methoxy-2-methylaniline
CID 63477376
N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]ethanamine
CID 93040874
4-[(4-methoxyphenyl)-(methylamino)methyl]-N-methylcyclohexan-1-amine
CID 116952347

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline?
The IUPAC name of 2,6-dichloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline (CID 65467984) is 2,6-dichloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 2,6-dichloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline?
The canonical SMILES for 2,6-dichloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline is COc1ccc(C(Nc2c(Cl)cccc2Cl)C2CC2)cc1.
What is the InChIKey of 2,6-dichloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline?
The InChIKey is CHFILCKYKWYJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO/c1-21-13-9-7-12(8-10-13)16(11-5-6-11)20-17-14(18)3-2-4-15(17)19/h2-4,7-11,16,20H,5-6H2,1H3.
What are the key properties of 2,6-dichloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline?
2,6-dichloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline has a molecular weight of 322.24 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 65467984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).