N-tert-butylsulfanyl-1-(2-chlorophenyl)-1-phenylmethanamine

C17H20ClNS — CID 170646723

IUPACN-tert-butylsulfanyl-1-(2-chlorophenyl)-1-phenylmethanamine
SMILESCC(C)(C)SNC(c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C17H20ClNS/c1-17(2,3)20-19-16(13-9-5-4-6-10-13)14-11-7-8-12-15(14)18/h4-12,16,19H,1-3H3
InChIKeyLQNZLGGOVWACCG-UHFFFAOYSA-N
MW305.87 g/mol
LogP5.47
Rot. Bonds4

About N-tert-butylsulfanyl-1-(2-chlorophenyl)-1-phenylmethanamine

N-tert-butylsulfanyl-1-(2-chlorophenyl)-1-phenylmethanamine (PubChem CID 170646723) has the molecular formula C17H20ClNS and a molecular weight of 305.87 g/mol. Its IUPAC name is N-tert-butylsulfanyl-1-(2-chlorophenyl)-1-phenylmethanamine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-1-(2-chlorophenyl)-1-phenylmethanamine
PubChem CID170646723
Molecular FormulaC17H20ClNS
Molecular Weight305.87 g/mol
Exact Mass305.10
IUPAC NameN-tert-butylsulfanyl-1-(2-chlorophenyl)-1-phenylmethanamine
SMILESCC(C)(C)SNC(c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C17H20ClNS/c1-17(2,3)20-19-16(13-9-5-4-6-10-13)14-11-7-8-12-15(14)18/h4-12,16,19H,1-3H3
InChIKeyLQNZLGGOVWACCG-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.87
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzhydryl-2-chlorobenzene;methane
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2-[(S)-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-phenylmethyl]phenol
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1-(2-chlorophenyl)-1-(3-fluorophenyl)-N-methylmethanamine
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1-chloro-2-[6-(2-chlorophenyl)-1,6-diphenylhexa-2,4-diynyl]benzene
CID 57111117
1-chloro-2-[(S)-(2-methylphenyl)sulfanyl-phenylmethyl]benzene
CID 134849298
1-chloro-2-(2,2,4-trimethylpentan-3-yl)benzene
CID 154618386
1-(2-chlorophenyl)-1-(3,5-difluorophenyl)-N-methylmethanamine
CID 55110975
(1S)-1-(2-chloro-4-fluorophenyl)-N-methyl-1-phenylmethanamine
CID 51694296
N-[(2-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine
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Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-1-(2-chlorophenyl)-1-phenylmethanamine?
The IUPAC name of N-tert-butylsulfanyl-1-(2-chlorophenyl)-1-phenylmethanamine (CID 170646723) is N-tert-butylsulfanyl-1-(2-chlorophenyl)-1-phenylmethanamine.
What is the SMILES notation for N-tert-butylsulfanyl-1-(2-chlorophenyl)-1-phenylmethanamine?
The canonical SMILES for N-tert-butylsulfanyl-1-(2-chlorophenyl)-1-phenylmethanamine is CC(C)(C)SNC(c1ccccc1)c1ccccc1Cl.
What is the InChIKey of N-tert-butylsulfanyl-1-(2-chlorophenyl)-1-phenylmethanamine?
The InChIKey is LQNZLGGOVWACCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNS/c1-17(2,3)20-19-16(13-9-5-4-6-10-13)14-11-7-8-12-15(14)18/h4-12,16,19H,1-3H3.
What are the key properties of N-tert-butylsulfanyl-1-(2-chlorophenyl)-1-phenylmethanamine?
N-tert-butylsulfanyl-1-(2-chlorophenyl)-1-phenylmethanamine has a molecular weight of 305.87 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-1-(2-chlorophenyl)-1-phenylmethanamine is sourced from PubChem (CID 170646723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).