3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline

C13H18ClNO — CID 61342616

IUPAC3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline
SMILESCOc1ccc(NCC2CCCC2)cc1Cl
InChIInChI=1S/C13H18ClNO/c1-16-13-7-6-11(8-12(13)14)15-9-10-4-2-3-5-10/h6-8,10,15H,2-5,9H2,1H3
InChIKeyQXHJAOFZAIOFCV-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.95
Rot. Bonds4

About 3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline

3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline (PubChem CID 61342616) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline.

Molecular Properties

Compound Name3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline
PubChem CID61342616
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline
SMILESCOc1ccc(NCC2CCCC2)cc1Cl
InChIInChI=1S/C13H18ClNO/c1-16-13-7-6-11(8-12(13)14)15-9-10-4-2-3-5-10/h6-8,10,15H,2-5,9H2,1H3
InChIKeyQXHJAOFZAIOFCV-UHFFFAOYSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 55100033
3-chloro-4-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83960396
3-chloro-N-(cyclooctylmethyl)-4-fluoroaniline
CID 114207702
3-chloro-4-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896586
5-chloro-N-(cyclohexylmethyl)-2-methoxyaniline
CID 43079026
N-(cyclohexylmethyl)-3,4-dimethylaniline
CID 18778522
N-[(4-aminocyclohexyl)methyl]-3,4-dimethoxyaniline
CID 59230810
3-chloro-4-ethoxy-N-(piperidin-4-ylmethyl)aniline
CID 79707140
1-(3-chloro-4-methoxyphenyl)-2-(cyclobutylmethyl)guanidine
CID 119118884
4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline
CID 107268141
3-chloro-N-(2-chloroprop-2-enyl)-4-methoxyaniline
CID 60680786
N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806573

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline?
The IUPAC name of 3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline (CID 61342616) is 3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline.
What is the SMILES notation for 3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline?
The canonical SMILES for 3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline is COc1ccc(NCC2CCCC2)cc1Cl.
What is the InChIKey of 3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline?
The InChIKey is QXHJAOFZAIOFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-16-13-7-6-11(8-12(13)14)15-9-10-4-2-3-5-10/h6-8,10,15H,2-5,9H2,1H3.
What are the key properties of 3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline?
3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline has a molecular weight of 239.75 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline is sourced from PubChem (CID 61342616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).