1-[1-(4-chlorophenyl)ethyl]-N-(3-hydroxysulfanylpropyl)cyclohexan-1-amine

C17H26ClNOS — CID 143275279

IUPAC1-[1-(4-chlorophenyl)ethyl]-N-(3-hydroxysulfanylpropyl)cyclohexan-1-amine
SMILESCC(c1ccc(Cl)cc1)C1(NCCCSO)CCCCC1
InChIInChI=1S/C17H26ClNOS/c1-14(15-6-8-16(18)9-7-15)17(10-3-2-4-11-17)19-12-5-13-21-20/h6-9,14,19-20H,2-5,10-13H2,1H3
InChIKeyVRRYYZOERLGUQD-UHFFFAOYSA-N
MW327.92 g/mol
LogP5.33
Rot. Bonds7

About 1-[1-(4-chlorophenyl)ethyl]-N-(3-hydroxysulfanylpropyl)cyclohexan-1-amine

1-[1-(4-chlorophenyl)ethyl]-N-(3-hydroxysulfanylpropyl)cyclohexan-1-amine (PubChem CID 143275279) has the molecular formula C17H26ClNOS and a molecular weight of 327.92 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)ethyl]-N-(3-hydroxysulfanylpropyl)cyclohexan-1-amine.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)ethyl]-N-(3-hydroxysulfanylpropyl)cyclohexan-1-amine
PubChem CID143275279
Molecular FormulaC17H26ClNOS
Molecular Weight327.92 g/mol
Exact Mass327.14
IUPAC Name1-[1-(4-chlorophenyl)ethyl]-N-(3-hydroxysulfanylpropyl)cyclohexan-1-amine
SMILESCC(c1ccc(Cl)cc1)C1(NCCCSO)CCCCC1
InChIInChI=1S/C17H26ClNOS/c1-14(15-6-8-16(18)9-7-15)17(10-3-2-4-11-17)19-12-5-13-21-20/h6-9,14,19-20H,2-5,10-13H2,1H3
InChIKeyVRRYYZOERLGUQD-UHFFFAOYSA-N
XLogP5.33
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.92
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-N-(3-hydroxysulfanylpropyl)-1-methoxy-2-methylpropan-2-amine
CID 143275326
1-[[1-(4-chlorophenyl)ethylamino]methyl]cyclohexan-1-ol
CID 54965453
1-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119685506
methyl 2-[1-[2-amino-2-(4-chlorophenyl)ethyl]cyclohexyl]acetate
CID 60860658
1-[3-(4-chlorophenyl)sulfanylpropylamino]propan-2-ol
CID 2977504
1-amino-N-[2-(4-chlorophenyl)-2-methoxyethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119334765
1-(aminomethyl)-N-[1-(4-chlorophenyl)propyl]cyclopentane-1-carboxamide
CID 115434829
N-[(4-chlorophenyl)-(1-ethoxycyclohexyl)methyl]propan-1-amine
CID 116764229
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propan-1-ol
CID 28714593
1-(4-chlorophenyl)-5-methylhexan-1-ol
CID 83158277
1-amino-N-[2-(4-chlorophenoxy)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 119335598
[1-[[1-(4-chlorophenyl)butylamino]methyl]cyclohexyl]methanol
CID 103965824

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-N-(3-hydroxysulfanylpropyl)cyclohexan-1-amine?
The IUPAC name of 1-[1-(4-chlorophenyl)ethyl]-N-(3-hydroxysulfanylpropyl)cyclohexan-1-amine (CID 143275279) is 1-[1-(4-chlorophenyl)ethyl]-N-(3-hydroxysulfanylpropyl)cyclohexan-1-amine.
What is the SMILES notation for 1-[1-(4-chlorophenyl)ethyl]-N-(3-hydroxysulfanylpropyl)cyclohexan-1-amine?
The canonical SMILES for 1-[1-(4-chlorophenyl)ethyl]-N-(3-hydroxysulfanylpropyl)cyclohexan-1-amine is CC(c1ccc(Cl)cc1)C1(NCCCSO)CCCCC1.
What is the InChIKey of 1-[1-(4-chlorophenyl)ethyl]-N-(3-hydroxysulfanylpropyl)cyclohexan-1-amine?
The InChIKey is VRRYYZOERLGUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNOS/c1-14(15-6-8-16(18)9-7-15)17(10-3-2-4-11-17)19-12-5-13-21-20/h6-9,14,19-20H,2-5,10-13H2,1H3.
What are the key properties of 1-[1-(4-chlorophenyl)ethyl]-N-(3-hydroxysulfanylpropyl)cyclohexan-1-amine?
1-[1-(4-chlorophenyl)ethyl]-N-(3-hydroxysulfanylpropyl)cyclohexan-1-amine has a molecular weight of 327.92 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)ethyl]-N-(3-hydroxysulfanylpropyl)cyclohexan-1-amine is sourced from PubChem (CID 143275279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).