N-[(3-chlorocyclohexyl)methyl]-2-phenylsulfanylethanamine

C15H22ClNS — CID 114146454

IUPACN-[(3-chlorocyclohexyl)methyl]-2-phenylsulfanylethanamine
SMILESClC1CCCC(CNCCSc2ccccc2)C1
InChIInChI=1S/C15H22ClNS/c16-14-6-4-5-13(11-14)12-17-9-10-18-15-7-2-1-3-8-15/h1-3,7-8,13-14,17H,4-6,9-12H2
InChIKeyHPZNTLLBBQWKGN-UHFFFAOYSA-N
MW283.87 g/mol
LogP4.17
Rot. Bonds6

About N-[(3-chlorocyclohexyl)methyl]-2-phenylsulfanylethanamine

N-[(3-chlorocyclohexyl)methyl]-2-phenylsulfanylethanamine (PubChem CID 114146454) has the molecular formula C15H22ClNS and a molecular weight of 283.87 g/mol. Its IUPAC name is N-[(3-chlorocyclohexyl)methyl]-2-phenylsulfanylethanamine.

Molecular Properties

Compound NameN-[(3-chlorocyclohexyl)methyl]-2-phenylsulfanylethanamine
PubChem CID114146454
Molecular FormulaC15H22ClNS
Molecular Weight283.87 g/mol
Exact Mass283.12
IUPAC NameN-[(3-chlorocyclohexyl)methyl]-2-phenylsulfanylethanamine
SMILESClC1CCCC(CNCCSc2ccccc2)C1
InChIInChI=1S/C15H22ClNS/c16-14-6-4-5-13(11-14)12-17-9-10-18-15-7-2-1-3-8-15/h1-3,7-8,13-14,17H,4-6,9-12H2
InChIKeyHPZNTLLBBQWKGN-UHFFFAOYSA-N
XLogP4.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.87
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorocyclohexyl)methyl]-2-phenoxyethanamine
CID 114146369
1-(3-chlorocyclohexyl)-N-[(2-chlorophenyl)methyl]methanamine
CID 106122381
2-(4-chlorophenyl)sulfanyl-N-(cyclopropylmethyl)ethanamine
CID 62583508
N-cyclopentyl-2-(2-phenylsulfanylethylamino)acetamide
CID 60661799
2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 6431756
N-[(3-chlorocyclohexyl)methyl]dodecan-1-amine
CID 106122733
N-cyclopentyloxy-2-phenylsulfanylethanamine
CID 83235558
4-[[(3-chlorocyclohexyl)methylamino]methyl]phenol
CID 106122675
1-(3-chlorocyclohexyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine
CID 106122919
2-(2-phenylsulfanylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103978477
N-cyclopropyl-3-(2-phenylsulfanylethylamino)propanamide
CID 55098586
4-(2-phenylsulfanylethylamino)butanamide
CID 79214062

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclohexyl)methyl]-2-phenylsulfanylethanamine?
The IUPAC name of N-[(3-chlorocyclohexyl)methyl]-2-phenylsulfanylethanamine (CID 114146454) is N-[(3-chlorocyclohexyl)methyl]-2-phenylsulfanylethanamine.
What is the SMILES notation for N-[(3-chlorocyclohexyl)methyl]-2-phenylsulfanylethanamine?
The canonical SMILES for N-[(3-chlorocyclohexyl)methyl]-2-phenylsulfanylethanamine is ClC1CCCC(CNCCSc2ccccc2)C1.
What is the InChIKey of N-[(3-chlorocyclohexyl)methyl]-2-phenylsulfanylethanamine?
The InChIKey is HPZNTLLBBQWKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNS/c16-14-6-4-5-13(11-14)12-17-9-10-18-15-7-2-1-3-8-15/h1-3,7-8,13-14,17H,4-6,9-12H2.
What are the key properties of N-[(3-chlorocyclohexyl)methyl]-2-phenylsulfanylethanamine?
N-[(3-chlorocyclohexyl)methyl]-2-phenylsulfanylethanamine has a molecular weight of 283.87 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclohexyl)methyl]-2-phenylsulfanylethanamine is sourced from PubChem (CID 114146454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).