3-(2-methylpropyl)-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine

C15H27NS — CID 114187361

IUPAC3-(2-methylpropyl)-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine
SMILESC#CCSCCNC1CCCC(CC(C)C)C1
InChIInChI=1S/C15H27NS/c1-4-9-17-10-8-16-15-7-5-6-14(12-15)11-13(2)3/h1,13-16H,5-12H2,2-3H3
InChIKeyLDEXVHBILNAPOS-UHFFFAOYSA-N
MW253.45 g/mol
LogP3.55
Rot. Bonds7

About 3-(2-methylpropyl)-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine

3-(2-methylpropyl)-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine (PubChem CID 114187361) has the molecular formula C15H27NS and a molecular weight of 253.45 g/mol. Its IUPAC name is 3-(2-methylpropyl)-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name3-(2-methylpropyl)-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine
PubChem CID114187361
Molecular FormulaC15H27NS
Molecular Weight253.45 g/mol
Exact Mass253.19
IUPAC Name3-(2-methylpropyl)-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine
SMILESC#CCSCCNC1CCCC(CC(C)C)C1
InChIInChI=1S/C15H27NS/c1-4-9-17-10-8-16-15-7-5-6-14(12-15)11-13(2)3/h1,13-16H,5-12H2,2-3H3
InChIKeyLDEXVHBILNAPOS-UHFFFAOYSA-N
XLogP3.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-prop-2-ynylsulfanylethyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 102609671
3-(2-methylpropyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
CID 106427123
4-methyl-N-(2-methylsulfanylethyl)cyclohexan-1-amine
CID 60663692
N-[1-[4-(trimethyl-lambda4-sulfanyl)cyclohexyl]ethyl]propan-2-amine
CID 123593669
4-but-3-yn-2-yl-3-methyl-6-(2-methylbutyl)-N-(3-methyl-5-propan-2-ylnonan-2-yl)thian-2-amine
CID 134269116
3-(methylsulfanylmethyl)-N-propan-2-ylcyclohexan-1-amine
CID 138690123
(3S)-N-methyl-5-pentylthian-3-amine
CID 141885095
ethane;4-(2-methylsulfanylethyl)-N-propan-2-ylcyclohexan-1-amine
CID 144865569
ethane;4-methyl-N-(2-methylsulfanylethyl)cyclohexan-1-amine
CID 154694563
3-methyl-N-(3-methylsulfanylpropyl)cyclohexan-1-amine
CID 43317463
N-(3-methylcyclohexyl)thiolan-3-amine
CID 43317743
N-(7-methyloctyl)thian-4-amine
CID 43394852

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine?
The IUPAC name of 3-(2-methylpropyl)-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine (CID 114187361) is 3-(2-methylpropyl)-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine.
What is the SMILES notation for 3-(2-methylpropyl)-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine?
The canonical SMILES for 3-(2-methylpropyl)-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine is C#CCSCCNC1CCCC(CC(C)C)C1.
What is the InChIKey of 3-(2-methylpropyl)-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine?
The InChIKey is LDEXVHBILNAPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NS/c1-4-9-17-10-8-16-15-7-5-6-14(12-15)11-13(2)3/h1,13-16H,5-12H2,2-3H3.
What are the key properties of 3-(2-methylpropyl)-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine?
3-(2-methylpropyl)-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine has a molecular weight of 253.45 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine is sourced from PubChem (CID 114187361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).