2-(cyclopropylamino)-6-(3,4-dimethylphenyl)sulfanyl-2-methylhexan-1-ol

C18H29NOS — CID 64805569

IUPAC2-(cyclopropylamino)-6-(3,4-dimethylphenyl)sulfanyl-2-methylhexan-1-ol
SMILESCc1ccc(SCCCCC(C)(CO)NC2CC2)cc1C
InChIInChI=1S/C18H29NOS/c1-14-6-9-17(12-15(14)2)21-11-5-4-10-18(3,13-20)19-16-7-8-16/h6,9,12,16,19-20H,4-5,7-8,10-11,13H2,1-3H3
InChIKeyNGZPXPFFJJPYNI-UHFFFAOYSA-N
MW307.50 g/mol
LogP4.07
Rot. Bonds9

About 2-(cyclopropylamino)-6-(3,4-dimethylphenyl)sulfanyl-2-methylhexan-1-ol

2-(cyclopropylamino)-6-(3,4-dimethylphenyl)sulfanyl-2-methylhexan-1-ol (PubChem CID 64805569) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is 2-(cyclopropylamino)-6-(3,4-dimethylphenyl)sulfanyl-2-methylhexan-1-ol.

Molecular Properties

Compound Name2-(cyclopropylamino)-6-(3,4-dimethylphenyl)sulfanyl-2-methylhexan-1-ol
PubChem CID64805569
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC Name2-(cyclopropylamino)-6-(3,4-dimethylphenyl)sulfanyl-2-methylhexan-1-ol
SMILESCc1ccc(SCCCCC(C)(CO)NC2CC2)cc1C
InChIInChI=1S/C18H29NOS/c1-14-6-9-17(12-15(14)2)21-11-5-4-10-18(3,13-20)19-16-7-8-16/h6,9,12,16,19-20H,4-5,7-8,10-11,13H2,1-3H3
InChIKeyNGZPXPFFJJPYNI-UHFFFAOYSA-N
XLogP4.07
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylamino)-2-methyl-5-(3-methylphenyl)sulfanylpentan-1-ol
CID 64808531
4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol
CID 64806302
2-(cyclopropylamino)-4-(3-methoxyphenyl)sulfanyl-2-methylbutan-1-ol
CID 64807612
N-[3-(3,4-dimethylphenyl)sulfanylpropyl]cyclopentanamine
CID 55092477
6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712588
2-(cyclopropylamino)-4-(3,4-dimethylphenyl)sulfanylbutan-1-ol
CID 64805977
3-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol
CID 64805573
2-(cyclopropylamino)-2-methyl-5-(3-methylphenoxy)pentan-1-ol
CID 64802097
2-(cyclopropylamino)-2-methyl-5-[(3-methylphenyl)methylsulfanyl]pentan-1-ol
CID 64808398
6-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylhexan-1-ol
CID 64806770
6-(4-fluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64807219
2-methyl-5-(4-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentan-1-ol
CID 64805318

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-6-(3,4-dimethylphenyl)sulfanyl-2-methylhexan-1-ol?
The IUPAC name of 2-(cyclopropylamino)-6-(3,4-dimethylphenyl)sulfanyl-2-methylhexan-1-ol (CID 64805569) is 2-(cyclopropylamino)-6-(3,4-dimethylphenyl)sulfanyl-2-methylhexan-1-ol.
What is the SMILES notation for 2-(cyclopropylamino)-6-(3,4-dimethylphenyl)sulfanyl-2-methylhexan-1-ol?
The canonical SMILES for 2-(cyclopropylamino)-6-(3,4-dimethylphenyl)sulfanyl-2-methylhexan-1-ol is Cc1ccc(SCCCCC(C)(CO)NC2CC2)cc1C.
What is the InChIKey of 2-(cyclopropylamino)-6-(3,4-dimethylphenyl)sulfanyl-2-methylhexan-1-ol?
The InChIKey is NGZPXPFFJJPYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-14-6-9-17(12-15(14)2)21-11-5-4-10-18(3,13-20)19-16-7-8-16/h6,9,12,16,19-20H,4-5,7-8,10-11,13H2,1-3H3.
What are the key properties of 2-(cyclopropylamino)-6-(3,4-dimethylphenyl)sulfanyl-2-methylhexan-1-ol?
2-(cyclopropylamino)-6-(3,4-dimethylphenyl)sulfanyl-2-methylhexan-1-ol has a molecular weight of 307.50 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-6-(3,4-dimethylphenyl)sulfanyl-2-methylhexan-1-ol is sourced from PubChem (CID 64805569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).