N-[1-(cyclohepten-1-yl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine

C16H31NS — CID 106653153

IUPACN-[1-(cyclohepten-1-yl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSCC(C)C)C1=CCCCCC1
InChIInChI=1S/C16H31NS/c1-4-11-17-16(13-18-12-14(2)3)15-9-7-5-6-8-10-15/h9,14,16-17H,4-8,10-13H2,1-3H3
InChIKeyRNMMVZASXCIULZ-UHFFFAOYSA-N
MW269.50 g/mol
LogP4.63
Rot. Bonds8

About N-[1-(cyclohepten-1-yl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine

N-[1-(cyclohepten-1-yl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine (PubChem CID 106653153) has the molecular formula C16H31NS and a molecular weight of 269.50 g/mol. Its IUPAC name is N-[1-(cyclohepten-1-yl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(cyclohepten-1-yl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
PubChem CID106653153
Molecular FormulaC16H31NS
Molecular Weight269.50 g/mol
Exact Mass269.22
IUPAC NameN-[1-(cyclohepten-1-yl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSCC(C)C)C1=CCCCCC1
InChIInChI=1S/C16H31NS/c1-4-11-17-16(13-18-12-14(2)3)15-9-7-5-6-8-10-15/h9,14,16-17H,4-8,10-13H2,1-3H3
InChIKeyRNMMVZASXCIULZ-UHFFFAOYSA-N
XLogP4.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(cycloocten-1-yl)-2-cyclopentylsulfanylethyl]propan-1-amine
CID 106653177
N-[1-(cyclohepten-1-yl)-2-(cyclohexen-1-yl)ethyl]propan-1-amine
CID 106654416
1-(cyclohexen-1-yl)-3,3,3-trifluoro-N-propylpropan-1-amine
CID 62078170
N-[1-(cyclohexen-1-yl)-2-cyclopentylethyl]propan-1-amine
CID 63505316
N-[1-(cyclohepten-1-yl)-2-phenoxyethyl]propan-1-amine
CID 106652812
1-(cycloocten-1-yl)-2-methyl-N-propylpentan-1-amine
CID 106656618
1-(cycloocten-1-yl)-3-(2-methoxyethoxy)-N-propylpropan-1-amine
CID 106654785
1-(cyclohepten-1-yl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine
CID 55195514
1-(cycloocten-1-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine
CID 106654804
1-(cycloocten-1-yl)-2-ethylsulfanyl-N-methylethanamine
CID 106653108
N-[1-(cyclopenten-1-yl)-2-cyclopropylethyl]propan-1-amine
CID 62079426
N-[1-(cyclohexen-1-yl)-2-(2,5-dimethylphenyl)ethyl]propan-1-amine
CID 63505635

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohepten-1-yl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(cyclohepten-1-yl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine (CID 106653153) is N-[1-(cyclohepten-1-yl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(cyclohepten-1-yl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(cyclohepten-1-yl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine is CCCNC(CSCC(C)C)C1=CCCCCC1.
What is the InChIKey of N-[1-(cyclohepten-1-yl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine?
The InChIKey is RNMMVZASXCIULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NS/c1-4-11-17-16(13-18-12-14(2)3)15-9-7-5-6-8-10-15/h9,14,16-17H,4-8,10-13H2,1-3H3.
What are the key properties of N-[1-(cyclohepten-1-yl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine?
N-[1-(cyclohepten-1-yl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine has a molecular weight of 269.50 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclohepten-1-yl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine is sourced from PubChem (CID 106653153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).