N-[[3-(2-ethylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine

C19H31NS — CID 66349303

IUPACN-[[3-(2-ethylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
SMILESCCC1CCCCC1Sc1cccc(CNCC(C)C)c1
InChIInChI=1S/C19H31NS/c1-4-17-9-5-6-11-19(17)21-18-10-7-8-16(12-18)14-20-13-15(2)3/h7-8,10,12,15,17,19-20H,4-6,9,11,13-14H2,1-3H3
InChIKeyPPZXMKFIDBOCGI-UHFFFAOYSA-N
MW305.53 g/mol
LogP5.49
Rot. Bonds7

About N-[[3-(2-ethylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine

N-[[3-(2-ethylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine (PubChem CID 66349303) has the molecular formula C19H31NS and a molecular weight of 305.53 g/mol. Its IUPAC name is N-[[3-(2-ethylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-(2-ethylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
PubChem CID66349303
Molecular FormulaC19H31NS
Molecular Weight305.53 g/mol
Exact Mass305.22
IUPAC NameN-[[3-(2-ethylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
SMILESCCC1CCCCC1Sc1cccc(CNCC(C)C)c1
InChIInChI=1S/C19H31NS/c1-4-17-9-5-6-11-19(17)21-18-10-7-8-16(12-18)14-20-13-15(2)3/h7-8,10,12,15,17,19-20H,4-6,9,11,13-14H2,1-3H3
InChIKeyPPZXMKFIDBOCGI-UHFFFAOYSA-N
XLogP5.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-N-[[3-(oxolan-3-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66348132
2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349105
2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine
CID 66349687
2-[3-[(2-methoxyethylamino)methyl]phenyl]sulfanylcyclopentan-1-ol
CID 66349318
ethyl 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanoate
CID 66347161
2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanenitrile
CID 66349490
2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 106458210
N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 66346761
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 66346757
2-methyl-N-[[3-(2-propan-2-yloxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349295
N-cyclopentyl-2-[3-(ethylaminomethyl)phenyl]sulfanylpropanamide
CID 66349004
N-[[3-[[cyclopentylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 63657931

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-ethylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-(2-ethylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine (CID 66349303) is N-[[3-(2-ethylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-(2-ethylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-(2-ethylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine is CCC1CCCCC1Sc1cccc(CNCC(C)C)c1.
What is the InChIKey of N-[[3-(2-ethylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is PPZXMKFIDBOCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NS/c1-4-17-9-5-6-11-19(17)21-18-10-7-8-16(12-18)14-20-13-15(2)3/h7-8,10,12,15,17,19-20H,4-6,9,11,13-14H2,1-3H3.
What are the key properties of N-[[3-(2-ethylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine?
N-[[3-(2-ethylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 305.53 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-ethylcyclohexyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 66349303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).