N-[(3-chlorophenyl)methyl]-4-cyclopentylsulfanylaniline

C18H20ClNS — CID 43726334

IUPACN-[(3-chlorophenyl)methyl]-4-cyclopentylsulfanylaniline
SMILESClc1cccc(CNc2ccc(SC3CCCC3)cc2)c1
InChIInChI=1S/C18H20ClNS/c19-15-5-3-4-14(12-15)13-20-16-8-10-18(11-9-16)21-17-6-1-2-7-17/h3-5,8-12,17,20H,1-2,6-7,13H2
InChIKeyMMTMWOHFMRADQH-UHFFFAOYSA-N
MW317.88 g/mol
LogP5.99
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-4-cyclopentylsulfanylaniline

N-[(3-chlorophenyl)methyl]-4-cyclopentylsulfanylaniline (PubChem CID 43726334) has the molecular formula C18H20ClNS and a molecular weight of 317.88 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-cyclopentylsulfanylaniline.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-cyclopentylsulfanylaniline
PubChem CID43726334
Molecular FormulaC18H20ClNS
Molecular Weight317.88 g/mol
Exact Mass317.10
IUPAC NameN-[(3-chlorophenyl)methyl]-4-cyclopentylsulfanylaniline
SMILESClc1cccc(CNc2ccc(SC3CCCC3)cc2)c1
InChIInChI=1S/C18H20ClNS/c19-15-5-3-4-14(12-15)13-20-16-8-10-18(11-9-16)21-17-6-1-2-7-17/h3-5,8-12,17,20H,1-2,6-7,13H2
InChIKeyMMTMWOHFMRADQH-UHFFFAOYSA-N
XLogP5.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.88
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-chlorophenyl)methylamino]phenol
CID 18778399
6-[4-[(3-chlorophenyl)methylamino]phenyl]-1,3-diazinane-2,4-dione
CID 154843183
1-N,2-N-bis[(3-chlorophenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 51040602
3-chloro-N-[(3-cyclopropylphenyl)methyl]aniline
CID 79979180
4-chloro-N-[(3-chlorophenyl)methyl]-3-fluoroaniline
CID 43721513
N-[(3-cyclopropylphenyl)methyl]-4-methylsulfanylaniline
CID 79979176
N-[(3-chlorophenyl)methyl]-4-piperazin-1-ylaniline
CID 162658647
4-cyclopentylsulfanyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 62747817
N-[(3-chlorophenyl)methyl]thiophen-3-amine
CID 66351019
4-bromo-N-[(3-chlorophenyl)methyl]-3-fluoroaniline
CID 65436509
5-[(3-chlorophenyl)methylamino]-2-methylphenol
CID 18615765
N-[(3-chlorophenyl)methyl]-6-methylsulfonylpyridin-3-amine
CID 43675273

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-cyclopentylsulfanylaniline?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-cyclopentylsulfanylaniline (CID 43726334) is N-[(3-chlorophenyl)methyl]-4-cyclopentylsulfanylaniline.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-cyclopentylsulfanylaniline?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-cyclopentylsulfanylaniline is Clc1cccc(CNc2ccc(SC3CCCC3)cc2)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-cyclopentylsulfanylaniline?
The InChIKey is MMTMWOHFMRADQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNS/c19-15-5-3-4-14(12-15)13-20-16-8-10-18(11-9-16)21-17-6-1-2-7-17/h3-5,8-12,17,20H,1-2,6-7,13H2.
What are the key properties of N-[(3-chlorophenyl)methyl]-4-cyclopentylsulfanylaniline?
N-[(3-chlorophenyl)methyl]-4-cyclopentylsulfanylaniline has a molecular weight of 317.88 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-cyclopentylsulfanylaniline is sourced from PubChem (CID 43726334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).