(2S)-2-[[1-(2,3-dimethylphenyl)piperidin-4-yl]amino]-4-methylsulfanylbutan-1-ol

C18H30N2OS — CID 131949225

IUPAC(2S)-2-[[1-(2,3-dimethylphenyl)piperidin-4-yl]amino]-4-methylsulfanylbutan-1-ol
SMILESCSCC[C@@H](CO)NC1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C18H30N2OS/c1-14-5-4-6-18(15(14)2)20-10-7-16(8-11-20)19-17(13-21)9-12-22-3/h4-6,16-17,19,21H,7-13H2,1-3H3/t17-/m0/s1
InChIKeyTZEFRFQKWMEZQQ-KRWDZBQOSA-N
MW322.52 g/mol
LogP2.98
Rot. Bonds7

About (2S)-2-[[1-(2,3-dimethylphenyl)piperidin-4-yl]amino]-4-methylsulfanylbutan-1-ol

(2S)-2-[[1-(2,3-dimethylphenyl)piperidin-4-yl]amino]-4-methylsulfanylbutan-1-ol (PubChem CID 131949225) has the molecular formula C18H30N2OS and a molecular weight of 322.52 g/mol. Its IUPAC name is (2S)-2-[[1-(2,3-dimethylphenyl)piperidin-4-yl]amino]-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[1-(2,3-dimethylphenyl)piperidin-4-yl]amino]-4-methylsulfanylbutan-1-ol
PubChem CID131949225
Molecular FormulaC18H30N2OS
Molecular Weight322.52 g/mol
Exact Mass322.21
IUPAC Name(2S)-2-[[1-(2,3-dimethylphenyl)piperidin-4-yl]amino]-4-methylsulfanylbutan-1-ol
SMILESCSCC[C@@H](CO)NC1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C18H30N2OS/c1-14-5-4-6-18(15(14)2)20-10-7-16(8-11-20)19-17(13-21)9-12-22-3/h4-6,16-17,19,21H,7-13H2,1-3H3/t17-/m0/s1
InChIKeyTZEFRFQKWMEZQQ-KRWDZBQOSA-N
XLogP2.98
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[1-(2,3-dimethylphenyl)piperidin-4-yl]amino]-2-methylheptan-2-ol
CID 56859983
ethane;2-[[1-(2-methyl-3-phenylphenyl)piperidin-4-yl]amino]butan-1-ol
CID 145408547
2-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 3656651
4-benzylsulfanyl-2-(cyclopropylamino)butan-1-ol
CID 64808012
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 110687151
N-cyclopentyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide
CID 17371349
1-(2,3-dimethylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]piperidin-4-amine
CID 122571193
(2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide
CID 2411592
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
N-(cyclopropylmethyl)-4-(2,3-dimethylphenyl)piperazine-1-carboxamide
CID 25349553
[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]cyclobutyl]methanamine
CID 80998813
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2,3-dimethylphenyl)piperidin-4-amine
CID 56705521

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2,3-dimethylphenyl)piperidin-4-yl]amino]-4-methylsulfanylbutan-1-ol?
The IUPAC name of (2S)-2-[[1-(2,3-dimethylphenyl)piperidin-4-yl]amino]-4-methylsulfanylbutan-1-ol (CID 131949225) is (2S)-2-[[1-(2,3-dimethylphenyl)piperidin-4-yl]amino]-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for (2S)-2-[[1-(2,3-dimethylphenyl)piperidin-4-yl]amino]-4-methylsulfanylbutan-1-ol?
The canonical SMILES for (2S)-2-[[1-(2,3-dimethylphenyl)piperidin-4-yl]amino]-4-methylsulfanylbutan-1-ol is CSCC[C@@H](CO)NC1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of (2S)-2-[[1-(2,3-dimethylphenyl)piperidin-4-yl]amino]-4-methylsulfanylbutan-1-ol?
The InChIKey is TZEFRFQKWMEZQQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H30N2OS/c1-14-5-4-6-18(15(14)2)20-10-7-16(8-11-20)19-17(13-21)9-12-22-3/h4-6,16-17,19,21H,7-13H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-2-[[1-(2,3-dimethylphenyl)piperidin-4-yl]amino]-4-methylsulfanylbutan-1-ol?
(2S)-2-[[1-(2,3-dimethylphenyl)piperidin-4-yl]amino]-4-methylsulfanylbutan-1-ol has a molecular weight of 322.52 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2,3-dimethylphenyl)piperidin-4-yl]amino]-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 131949225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).