N-[cycloheptyl-(4-methylsulfanylphenyl)methyl]ethanamine

C17H27NS — CID 105027812

IUPACN-[cycloheptyl-(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(SC)cc1)C1CCCCCC1
InChIInChI=1S/C17H27NS/c1-3-18-17(14-8-6-4-5-7-9-14)15-10-12-16(19-2)13-11-15/h10-14,17-18H,3-9H2,1-2H3
InChIKeyWVPFYRMPVWGWOM-UHFFFAOYSA-N
MW277.48 g/mol
LogP5.03
Rot. Bonds5

About N-[cycloheptyl-(4-methylsulfanylphenyl)methyl]ethanamine

N-[cycloheptyl-(4-methylsulfanylphenyl)methyl]ethanamine (PubChem CID 105027812) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is N-[cycloheptyl-(4-methylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[cycloheptyl-(4-methylsulfanylphenyl)methyl]ethanamine
PubChem CID105027812
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC NameN-[cycloheptyl-(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(SC)cc1)C1CCCCCC1
InChIInChI=1S/C17H27NS/c1-3-18-17(14-8-6-4-5-7-9-14)15-10-12-16(19-2)13-11-15/h10-14,17-18H,3-9H2,1-2H3
InChIKeyWVPFYRMPVWGWOM-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-cyclobutylphenyl)-cyclohexylmethyl]ethanamine
CID 116505979
N-[cycloheptyl-(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 63508835
N-[cyclopentyl-(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 43492157
N-[cycloheptyl-(3,4-dimethylphenyl)methyl]ethanamine
CID 63507724
N-[cyclobutyl(phenyl)methyl]ethanamine
CID 43489136
N-[(3-bromo-4-fluorophenyl)-cyclohexylmethyl]ethanamine
CID 79747514
N-[cyclohexyl-[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 114981675
N-[cycloheptyl(naphthalen-2-yl)methyl]ethanamine
CID 65399024
N-[(4-methylsulfanylphenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 107137025
N-[cyclooctyl-(4-fluoro-3,5-dimethylphenyl)methyl]ethanamine
CID 65299109
N-[cycloheptyl-(3,4-dimethoxyphenyl)methyl]ethanamine
CID 62587576
N-[cyclohexyl-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 114981149

Frequently Asked Questions

What is the IUPAC name of N-[cycloheptyl-(4-methylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of N-[cycloheptyl-(4-methylsulfanylphenyl)methyl]ethanamine (CID 105027812) is N-[cycloheptyl-(4-methylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[cycloheptyl-(4-methylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for N-[cycloheptyl-(4-methylsulfanylphenyl)methyl]ethanamine is CCNC(c1ccc(SC)cc1)C1CCCCCC1.
What is the InChIKey of N-[cycloheptyl-(4-methylsulfanylphenyl)methyl]ethanamine?
The InChIKey is WVPFYRMPVWGWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-3-18-17(14-8-6-4-5-7-9-14)15-10-12-16(19-2)13-11-15/h10-14,17-18H,3-9H2,1-2H3.
What are the key properties of N-[cycloheptyl-(4-methylsulfanylphenyl)methyl]ethanamine?
N-[cycloheptyl-(4-methylsulfanylphenyl)methyl]ethanamine has a molecular weight of 277.48 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cycloheptyl-(4-methylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 105027812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).