(1R)-N-benzyl-1-(4-chlorophenyl)-1-[(2R)-thiiran-2-yl]methanamine

C16H16ClNS — CID 132608354

IUPAC(1R)-N-benzyl-1-(4-chlorophenyl)-1-[(2R)-thiiran-2-yl]methanamine
SMILESClc1ccc([C@@H](NCc2ccccc2)[C@@H]2CS2)cc1
InChIInChI=1S/C16H16ClNS/c17-14-8-6-13(7-9-14)16(15-11-19-15)18-10-12-4-2-1-3-5-12/h1-9,15-16,18H,10-11H2/t15-,16+/m0/s1
InChIKeyOKXYDYUNIRBORS-JKSUJKDBSA-N
MW289.83 g/mol
LogP4.29
Rot. Bonds5

About (1R)-N-benzyl-1-(4-chlorophenyl)-1-[(2R)-thiiran-2-yl]methanamine

(1R)-N-benzyl-1-(4-chlorophenyl)-1-[(2R)-thiiran-2-yl]methanamine (PubChem CID 132608354) has the molecular formula C16H16ClNS and a molecular weight of 289.83 g/mol. Its IUPAC name is (1R)-N-benzyl-1-(4-chlorophenyl)-1-[(2R)-thiiran-2-yl]methanamine.

Molecular Properties

Compound Name(1R)-N-benzyl-1-(4-chlorophenyl)-1-[(2R)-thiiran-2-yl]methanamine
PubChem CID132608354
Molecular FormulaC16H16ClNS
Molecular Weight289.83 g/mol
Exact Mass289.07
IUPAC Name(1R)-N-benzyl-1-(4-chlorophenyl)-1-[(2R)-thiiran-2-yl]methanamine
SMILESClc1ccc([C@@H](NCc2ccccc2)[C@@H]2CS2)cc1
InChIInChI=1S/C16H16ClNS/c17-14-8-6-13(7-9-14)16(15-11-19-15)18-10-12-4-2-1-3-5-12/h1-9,15-16,18H,10-11H2/t15-,16+/m0/s1
InChIKeyOKXYDYUNIRBORS-JKSUJKDBSA-N
XLogP4.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-1-cyclopropylmethanamine
CID 43221853
1-(4-chlorophenyl)-1-cyclopropyl-N-[(3-methylphenyl)methyl]methanamine
CID 43221859
2-(benzylamino)-2-(4-chlorophenyl)ethanol
CID 61046547
(2S)-2-(benzylamino)-2-(4-chlorophenyl)acetonitrile
CID 10716423
(1S)-N-benzyl-1-(4-chlorophenyl)-1-dimethoxyphosphorylmethanamine
CID 139054525
[(S)-(benzylamino)-(4-chlorophenyl)methyl]-hydroxy-oxophosphanium
CID 7005938
(1S)-N-benzyl-1-(4-chlorophenyl)but-3-en-1-amine
CID 2431007
N-benzyl-1-(3-chloro-4-fluorophenyl)ethanamine
CID 43200174
N-[(4-chlorophenyl)-(2,3-dihydro-1-benzothiophen-2-yl)methyl]propan-1-amine
CID 105076227
N-[(3-chlorophenyl)methyl]-1-cyclopropyl-1-(4-methylphenyl)methanamine
CID 60713991
N-benzyl-1-(4-propan-2-ylphenyl)ethanamine
CID 43177533
(1S)-N-benzyl-1-phenylethanamine;sulfane
CID 157387061

Frequently Asked Questions

What is the IUPAC name of (1R)-N-benzyl-1-(4-chlorophenyl)-1-[(2R)-thiiran-2-yl]methanamine?
The IUPAC name of (1R)-N-benzyl-1-(4-chlorophenyl)-1-[(2R)-thiiran-2-yl]methanamine (CID 132608354) is (1R)-N-benzyl-1-(4-chlorophenyl)-1-[(2R)-thiiran-2-yl]methanamine.
What is the SMILES notation for (1R)-N-benzyl-1-(4-chlorophenyl)-1-[(2R)-thiiran-2-yl]methanamine?
The canonical SMILES for (1R)-N-benzyl-1-(4-chlorophenyl)-1-[(2R)-thiiran-2-yl]methanamine is Clc1ccc([C@@H](NCc2ccccc2)[C@@H]2CS2)cc1.
What is the InChIKey of (1R)-N-benzyl-1-(4-chlorophenyl)-1-[(2R)-thiiran-2-yl]methanamine?
The InChIKey is OKXYDYUNIRBORS-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H16ClNS/c17-14-8-6-13(7-9-14)16(15-11-19-15)18-10-12-4-2-1-3-5-12/h1-9,15-16,18H,10-11H2/t15-,16+/m0/s1.
What are the key properties of (1R)-N-benzyl-1-(4-chlorophenyl)-1-[(2R)-thiiran-2-yl]methanamine?
(1R)-N-benzyl-1-(4-chlorophenyl)-1-[(2R)-thiiran-2-yl]methanamine has a molecular weight of 289.83 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-benzyl-1-(4-chlorophenyl)-1-[(2R)-thiiran-2-yl]methanamine is sourced from PubChem (CID 132608354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).