N-[(3-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C16H18ClNS — CID 106816796

IUPACN-[(3-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1ccc(CNC2CCCc3sccc32)cc1Cl
InChIInChI=1S/C16H18ClNS/c1-11-5-6-12(9-14(11)17)10-18-15-3-2-4-16-13(15)7-8-19-16/h5-9,15,18H,2-4,10H2,1H3
InChIKeyCMFAQICFQRZJPD-UHFFFAOYSA-N
MW291.85 g/mol
LogP4.88
Rot. Bonds3

About N-[(3-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[(3-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 106816796) has the molecular formula C16H18ClNS and a molecular weight of 291.85 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID106816796
Molecular FormulaC16H18ClNS
Molecular Weight291.85 g/mol
Exact Mass291.08
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1ccc(CNC2CCCc3sccc32)cc1Cl
InChIInChI=1S/C16H18ClNS/c1-11-5-6-12(9-14(11)17)10-18-15-3-2-4-16-13(15)7-8-19-16/h5-9,15,18H,2-4,10H2,1H3
InChIKeyCMFAQICFQRZJPD-UHFFFAOYSA-N
XLogP4.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.85
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 65021531
N-[(3,5-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840612
N-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841812
[3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenyl]methanol
CID 103781819
N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841961
N-[[4-(difluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 115523970
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841129
N-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842328
3-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzamide
CID 114480273
N-[(2-chloro-6-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840949
N-[(3-chloro-4-methylphenyl)methyl]cyclohexanamine
CID 63195272
(4S)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 97229581

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 106816796) is N-[(3-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Cc1ccc(CNC2CCCc3sccc32)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is CMFAQICFQRZJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNS/c1-11-5-6-12(9-14(11)17)10-18-15-3-2-4-16-13(15)7-8-19-16/h5-9,15,18H,2-4,10H2,1H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[(3-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 291.85 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 106816796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).