N-[(3-chloro-4-methoxyphenyl)methyl]thian-4-amine

C13H18ClNOS — CID 115653478

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]thian-4-amine
SMILESCOc1ccc(CNC2CCSCC2)cc1Cl
InChIInChI=1S/C13H18ClNOS/c1-16-13-3-2-10(8-12(13)14)9-15-11-4-6-17-7-5-11/h2-3,8,11,15H,4-7,9H2,1H3
InChIKeyMIXGWMVALKEHLG-UHFFFAOYSA-N
MW271.81 g/mol
LogP3.33
Rot. Bonds4

About N-[(3-chloro-4-methoxyphenyl)methyl]thian-4-amine

N-[(3-chloro-4-methoxyphenyl)methyl]thian-4-amine (PubChem CID 115653478) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]thian-4-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]thian-4-amine
PubChem CID115653478
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]thian-4-amine
SMILESCOc1ccc(CNC2CCSCC2)cc1Cl
InChIInChI=1S/C13H18ClNOS/c1-16-13-3-2-10(8-12(13)14)9-15-11-4-6-17-7-5-11/h2-3,8,11,15H,4-7,9H2,1H3
InChIKeyMIXGWMVALKEHLG-UHFFFAOYSA-N
XLogP3.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(3,4-dimethoxyphenyl)methyl]thiolan-3-amine
CID 28646937
N-[(3-chloro-4-methoxyphenyl)methyl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 103965738
N-[(2,5-dimethoxyphenyl)methyl]thian-4-amine
CID 115578053
N-[(4-chloro-3-methoxyphenyl)methyl]cyclooctanamine
CID 21435425
N-[[3-chloro-4-(2-methoxypropoxy)phenyl]methyl]cyclopropanamine
CID 113382701
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopentanamine
CID 4719319
N-[(3-chloro-4-ethoxyphenyl)methyl]cycloheptanamine;hydrochloride
CID 17158351
N-[(3-chloro-4-methoxyphenyl)methyl]-2-cyclopropyloxolan-3-amine
CID 103864559
N-[6-(3-chloro-4-methoxyphenyl)hexyl]cyclopropanamine
CID 65308462
N-[(2,4,6-trimethoxyphenyl)methyl]thian-4-amine
CID 115584471
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 63499588
N-[(2,3-dimethoxyphenyl)methyl]thian-4-amine
CID 115584763

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]thian-4-amine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]thian-4-amine (CID 115653478) is N-[(3-chloro-4-methoxyphenyl)methyl]thian-4-amine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]thian-4-amine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]thian-4-amine is COc1ccc(CNC2CCSCC2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]thian-4-amine?
The InChIKey is MIXGWMVALKEHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-16-13-3-2-10(8-12(13)14)9-15-11-4-6-17-7-5-11/h2-3,8,11,15H,4-7,9H2,1H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]thian-4-amine?
N-[(3-chloro-4-methoxyphenyl)methyl]thian-4-amine has a molecular weight of 271.81 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]thian-4-amine is sourced from PubChem (CID 115653478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).