(4S)-4-[[(1S)-1-(5-chlorothiophen-2-yl)ethyl]amino]-4-phenylbutan-1-ol

C16H20ClNOS — CID 97322792

IUPAC(4S)-4-[[(1S)-1-(5-chlorothiophen-2-yl)ethyl]amino]-4-phenylbutan-1-ol
SMILESC[C@H](N[C@@H](CCCO)c1ccccc1)c1ccc(Cl)s1
InChIInChI=1S/C16H20ClNOS/c1-12(15-9-10-16(17)20-15)18-14(8-5-11-19)13-6-3-2-4-7-13/h2-4,6-7,9-10,12,14,18-19H,5,8,11H2,1H3/t12-,14-/m0/s1
InChIKeyFVEZKNAYLZWNMC-JSGCOSHPSA-N
MW309.86 g/mol
LogP4.57
Rot. Bonds7

About (4S)-4-[[(1S)-1-(5-chlorothiophen-2-yl)ethyl]amino]-4-phenylbutan-1-ol

(4S)-4-[[(1S)-1-(5-chlorothiophen-2-yl)ethyl]amino]-4-phenylbutan-1-ol (PubChem CID 97322792) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is (4S)-4-[[(1S)-1-(5-chlorothiophen-2-yl)ethyl]amino]-4-phenylbutan-1-ol.

Molecular Properties

Compound Name(4S)-4-[[(1S)-1-(5-chlorothiophen-2-yl)ethyl]amino]-4-phenylbutan-1-ol
PubChem CID97322792
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC Name(4S)-4-[[(1S)-1-(5-chlorothiophen-2-yl)ethyl]amino]-4-phenylbutan-1-ol
SMILESC[C@H](N[C@@H](CCCO)c1ccccc1)c1ccc(Cl)s1
InChIInChI=1S/C16H20ClNOS/c1-12(15-9-10-16(17)20-15)18-14(8-5-11-19)13-6-3-2-4-7-13/h2-4,6-7,9-10,12,14,18-19H,5,8,11H2,1H3/t12-,14-/m0/s1
InChIKeyFVEZKNAYLZWNMC-JSGCOSHPSA-N
XLogP4.57
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(5-chlorothiophen-2-yl)ethyl]-1-phenylbutan-1-amine
CID 43692482
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-methyl-1-phenylpropan-1-amine
CID 43685388
(1R)-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-1-pyridin-4-ylpropan-1-amine
CID 97322859
(1R)-N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-1-pyridin-4-ylpropan-1-amine
CID 97322861
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-ethyl-1-phenylbutan-1-amine
CID 43734683
1-(5-chlorothiophen-2-yl)-N-[1-(5-chlorothiophen-2-yl)ethyl]ethanamine
CID 43692517
N-[1-(5-chlorothiophen-2-yl)ethyl]-1-thiophen-2-ylbutan-1-amine
CID 54962931
methyl 2-[1-(5-chlorothiophen-2-yl)ethylamino]-2-phenylacetate
CID 62111155
(3R)-3-[1-(2-chlorophenyl)ethylamino]-3-phenylpropan-1-ol
CID 111755726
2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanol
CID 43439192
4-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-phenylbutanamide
CID 63324335
(2R)-2-phenyl-2-(1-thiophen-2-ylethylamino)ethanol
CID 103788696

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(1S)-1-(5-chlorothiophen-2-yl)ethyl]amino]-4-phenylbutan-1-ol?
The IUPAC name of (4S)-4-[[(1S)-1-(5-chlorothiophen-2-yl)ethyl]amino]-4-phenylbutan-1-ol (CID 97322792) is (4S)-4-[[(1S)-1-(5-chlorothiophen-2-yl)ethyl]amino]-4-phenylbutan-1-ol.
What is the SMILES notation for (4S)-4-[[(1S)-1-(5-chlorothiophen-2-yl)ethyl]amino]-4-phenylbutan-1-ol?
The canonical SMILES for (4S)-4-[[(1S)-1-(5-chlorothiophen-2-yl)ethyl]amino]-4-phenylbutan-1-ol is C[C@H](N[C@@H](CCCO)c1ccccc1)c1ccc(Cl)s1.
What is the InChIKey of (4S)-4-[[(1S)-1-(5-chlorothiophen-2-yl)ethyl]amino]-4-phenylbutan-1-ol?
The InChIKey is FVEZKNAYLZWNMC-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H20ClNOS/c1-12(15-9-10-16(17)20-15)18-14(8-5-11-19)13-6-3-2-4-7-13/h2-4,6-7,9-10,12,14,18-19H,5,8,11H2,1H3/t12-,14-/m0/s1.
What are the key properties of (4S)-4-[[(1S)-1-(5-chlorothiophen-2-yl)ethyl]amino]-4-phenylbutan-1-ol?
(4S)-4-[[(1S)-1-(5-chlorothiophen-2-yl)ethyl]amino]-4-phenylbutan-1-ol has a molecular weight of 309.86 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(1S)-1-(5-chlorothiophen-2-yl)ethyl]amino]-4-phenylbutan-1-ol is sourced from PubChem (CID 97322792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).