(1S,4R)-4-[6-(cyclopropylmethylsulfanyl)-3-pyridinyl]-1-(2-methylphenyl)hexan-1-amine

C22H30N2S — CID 167191180

IUPAC(1S,4R)-4-[6-(cyclopropylmethylsulfanyl)-3-pyridinyl]-1-(2-methylphenyl)hexan-1-amine
SMILESCC[C@H](CC[C@H](N)c1ccccc1C)c1ccc(SCC2CC2)nc1
InChIInChI=1S/C22H30N2S/c1-3-18(10-12-21(23)20-7-5-4-6-16(20)2)19-11-13-22(24-14-19)25-15-17-8-9-17/h4-7,11,13-14,17-18,21H,3,8-10,12,15,23H2,1-2H3/t18-,21+/m1/s1
InChIKeyKQTPIJVWAWVPNA-NQIIRXRSSA-N
MW354.56 g/mol
LogP5.87
Rot. Bonds9

About (1S,4R)-4-[6-(cyclopropylmethylsulfanyl)-3-pyridinyl]-1-(2-methylphenyl)hexan-1-amine

(1S,4R)-4-[6-(cyclopropylmethylsulfanyl)-3-pyridinyl]-1-(2-methylphenyl)hexan-1-amine (PubChem CID 167191180) has the molecular formula C22H30N2S and a molecular weight of 354.56 g/mol. Its IUPAC name is (1S,4R)-4-[6-(cyclopropylmethylsulfanyl)-3-pyridinyl]-1-(2-methylphenyl)hexan-1-amine.

Molecular Properties

Compound Name(1S,4R)-4-[6-(cyclopropylmethylsulfanyl)-3-pyridinyl]-1-(2-methylphenyl)hexan-1-amine
PubChem CID167191180
Molecular FormulaC22H30N2S
Molecular Weight354.56 g/mol
Exact Mass354.21
IUPAC Name(1S,4R)-4-[6-(cyclopropylmethylsulfanyl)-3-pyridinyl]-1-(2-methylphenyl)hexan-1-amine
SMILESCC[C@H](CC[C@H](N)c1ccccc1C)c1ccc(SCC2CC2)nc1
InChIInChI=1S/C22H30N2S/c1-3-18(10-12-21(23)20-7-5-4-6-16(20)2)19-11-13-22(24-14-19)25-15-17-8-9-17/h4-7,11,13-14,17-18,21H,3,8-10,12,15,23H2,1-2H3/t18-,21+/m1/s1
InChIKeyKQTPIJVWAWVPNA-NQIIRXRSSA-N
XLogP5.87
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.56
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(2-methylphenyl)ethanamine
CID 64630643
(1S)-4-methyl-1-(2-methylphenyl)pentan-1-amine;hydrochloride
CID 171229467
(1S)-1-(6-benzylsulfanyl-3-pyridinyl)propan-1-amine
CID 124502892
N'-cyclopropyl-N'-methyl-1-(2-methylphenyl)propane-1,3-diamine
CID 62630764
1-(2-methylphenyl)-3-phenylpropan-1-amine
CID 54919026
N'-cyclopropyl-1-(2-methylphenyl)-N'-propylpropane-1,3-diamine
CID 55098071
N'-(4-ethylcyclohexyl)-N'-methyl-1-(2-methylphenyl)ethane-1,2-diamine
CID 61450749
1-(2-methylphenyl)-2-pyrimidin-4-ylsulfanylethanamine
CID 64628452
1-(2-methylphenyl)nonan-1-amine
CID 63412316
3-(2-ethyl-5-methylpyrrolidin-1-yl)-1-(2-methylphenyl)propan-1-amine
CID 83221213
2-(3-ethylpiperidin-1-yl)-1-(2-methylphenyl)ethanamine
CID 43584428
1-(2-methylphenyl)-N',N'-dipropylpropane-1,3-diamine
CID 55098115

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-[6-(cyclopropylmethylsulfanyl)-3-pyridinyl]-1-(2-methylphenyl)hexan-1-amine?
The IUPAC name of (1S,4R)-4-[6-(cyclopropylmethylsulfanyl)-3-pyridinyl]-1-(2-methylphenyl)hexan-1-amine (CID 167191180) is (1S,4R)-4-[6-(cyclopropylmethylsulfanyl)-3-pyridinyl]-1-(2-methylphenyl)hexan-1-amine.
What is the SMILES notation for (1S,4R)-4-[6-(cyclopropylmethylsulfanyl)-3-pyridinyl]-1-(2-methylphenyl)hexan-1-amine?
The canonical SMILES for (1S,4R)-4-[6-(cyclopropylmethylsulfanyl)-3-pyridinyl]-1-(2-methylphenyl)hexan-1-amine is CC[C@H](CC[C@H](N)c1ccccc1C)c1ccc(SCC2CC2)nc1.
What is the InChIKey of (1S,4R)-4-[6-(cyclopropylmethylsulfanyl)-3-pyridinyl]-1-(2-methylphenyl)hexan-1-amine?
The InChIKey is KQTPIJVWAWVPNA-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H30N2S/c1-3-18(10-12-21(23)20-7-5-4-6-16(20)2)19-11-13-22(24-14-19)25-15-17-8-9-17/h4-7,11,13-14,17-18,21H,3,8-10,12,15,23H2,1-2H3/t18-,21+/m1/s1.
What are the key properties of (1S,4R)-4-[6-(cyclopropylmethylsulfanyl)-3-pyridinyl]-1-(2-methylphenyl)hexan-1-amine?
(1S,4R)-4-[6-(cyclopropylmethylsulfanyl)-3-pyridinyl]-1-(2-methylphenyl)hexan-1-amine has a molecular weight of 354.56 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[6-(cyclopropylmethylsulfanyl)-3-pyridinyl]-1-(2-methylphenyl)hexan-1-amine is sourced from PubChem (CID 167191180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).