2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-4-chloroaniline

C14H18ClNS — CID 79551804

IUPAC2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-4-chloroaniline
SMILESNc1ccc(Cl)cc1SCC1CC2CCC1C2
InChIInChI=1S/C14H18ClNS/c15-12-3-4-13(16)14(7-12)17-8-11-6-9-1-2-10(11)5-9/h3-4,7,9-11H,1-2,5-6,8,16H2
InChIKeyYTFXXLMMFVRTPO-UHFFFAOYSA-N
MW267.82 g/mol
LogP4.45
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-4-chloroaniline

2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-4-chloroaniline (PubChem CID 79551804) has the molecular formula C14H18ClNS and a molecular weight of 267.82 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-4-chloroaniline.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-4-chloroaniline
PubChem CID79551804
Molecular FormulaC14H18ClNS
Molecular Weight267.82 g/mol
Exact Mass267.08
IUPAC Name2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-4-chloroaniline
SMILESNc1ccc(Cl)cc1SCC1CC2CCC1C2
InChIInChI=1S/C14H18ClNS/c15-12-3-4-13(16)14(7-12)17-8-11-6-9-1-2-10(11)5-9/h3-4,7,9-11H,1-2,5-6,8,16H2
InChIKeyYTFXXLMMFVRTPO-UHFFFAOYSA-N
XLogP4.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.82
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-5-chlorobenzamide
CID 63687169
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,5-dichlorophenyl)ethanamine
CID 43167287
2-(2-amino-5-chlorophenyl)-2-(2-bicyclo[2.2.1]heptanyl)acetic acid
CID 106987790
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-4-chloroaniline
CID 79528327
2-[2-bromo-2-(2,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane
CID 63444757
1-(2-bicyclo[2.2.1]heptanyl)-3-(3-chlorophenyl)sulfanylpropan-2-one
CID 79559089
1-(2-bicyclo[2.2.1]heptanyl)-3-(3-chlorophenyl)propan-2-amine
CID 55223192
1-N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(4-chlorophenyl)-1-N-methylpropane-1,2-diamine
CID 63688861
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,4-dichlorophenyl)-N-methylethanamine
CID 63502583
2-[2-(azetidin-3-yl)ethylsulfanyl]-4-chloroaniline
CID 107392114
1-[(2-amino-5-chlorophenyl)sulfanylmethyl]cyclohexan-1-ol
CID 79527980
[2-(2-bicyclo[2.2.1]heptanyl)-1-(5-chloro-1-benzofuran-2-yl)ethyl]hydrazine
CID 105338486

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-4-chloroaniline?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-4-chloroaniline (CID 79551804) is 2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-4-chloroaniline.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-4-chloroaniline?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-4-chloroaniline is Nc1ccc(Cl)cc1SCC1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-4-chloroaniline?
The InChIKey is YTFXXLMMFVRTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNS/c15-12-3-4-13(16)14(7-12)17-8-11-6-9-1-2-10(11)5-9/h3-4,7,9-11H,1-2,5-6,8,16H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-4-chloroaniline?
2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-4-chloroaniline has a molecular weight of 267.82 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanylmethylsulfanyl)-4-chloroaniline is sourced from PubChem (CID 79551804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).