1-chloro-3-[3-[hydroxy(thiophen-2-yl)methyl]anilino]propan-2-ol

C14H16ClNO2S — CID 168636920

IUPAC1-chloro-3-[3-[hydroxy(thiophen-2-yl)methyl]anilino]propan-2-ol
SMILESOC(CCl)CNc1cccc(C(O)c2cccs2)c1
InChIInChI=1S/C14H16ClNO2S/c15-8-12(17)9-16-11-4-1-3-10(7-11)14(18)13-5-2-6-19-13/h1-7,12,14,16-18H,8-9H2
InChIKeyKAEGOMBHTSZZFQ-UHFFFAOYSA-N
MW297.81 g/mol
LogP2.84
Rot. Bonds6

About 1-chloro-3-[3-[hydroxy(thiophen-2-yl)methyl]anilino]propan-2-ol

1-chloro-3-[3-[hydroxy(thiophen-2-yl)methyl]anilino]propan-2-ol (PubChem CID 168636920) has the molecular formula C14H16ClNO2S and a molecular weight of 297.81 g/mol. Its IUPAC name is 1-chloro-3-[3-[hydroxy(thiophen-2-yl)methyl]anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[3-[hydroxy(thiophen-2-yl)methyl]anilino]propan-2-ol
PubChem CID168636920
Molecular FormulaC14H16ClNO2S
Molecular Weight297.81 g/mol
Exact Mass297.06
IUPAC Name1-chloro-3-[3-[hydroxy(thiophen-2-yl)methyl]anilino]propan-2-ol
SMILESOC(CCl)CNc1cccc(C(O)c2cccs2)c1
InChIInChI=1S/C14H16ClNO2S/c15-8-12(17)9-16-11-4-1-3-10(7-11)14(18)13-5-2-6-19-13/h1-7,12,14,16-18H,8-9H2
InChIKeyKAEGOMBHTSZZFQ-UHFFFAOYSA-N
XLogP2.84
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-(3-propan-2-ylanilino)propan-2-ol
CID 168640793
2-(3-propan-2-ylanilino)-1-thiophen-2-ylethanol
CID 60899443
1-chloro-3-(3-iodoanilino)propan-2-ol
CID 168641034
1-chloro-3-[3-(hydroxymethyl)anilino]propan-2-ol
CID 168636282
1-anilino-3-chloropropan-2-ol
CID 3640254
2-[3-[hydroxy(thiophen-2-yl)methyl]anilino]ethene-1,1,2-tricarbonitrile
CID 168606758
[3-(difluoromethyl)phenyl]-thiophen-2-ylmethanol
CID 115527711
N-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]methanesulfonamide
CID 168636645
1-chloro-3-(3-methylsulfanylanilino)propan-2-ol
CID 168600816
1-chloro-3-(3-ethynylanilino)propan-2-ol
CID 168636271
1-chloro-3-(3-phenoxyanilino)propan-2-ol
CID 168636658
1-chloro-3-[3-(4-chlorophenyl)anilino]propan-2-ol
CID 168637298

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-[hydroxy(thiophen-2-yl)methyl]anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[3-[hydroxy(thiophen-2-yl)methyl]anilino]propan-2-ol (CID 168636920) is 1-chloro-3-[3-[hydroxy(thiophen-2-yl)methyl]anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[3-[hydroxy(thiophen-2-yl)methyl]anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[3-[hydroxy(thiophen-2-yl)methyl]anilino]propan-2-ol is OC(CCl)CNc1cccc(C(O)c2cccs2)c1.
What is the InChIKey of 1-chloro-3-[3-[hydroxy(thiophen-2-yl)methyl]anilino]propan-2-ol?
The InChIKey is KAEGOMBHTSZZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2S/c15-8-12(17)9-16-11-4-1-3-10(7-11)14(18)13-5-2-6-19-13/h1-7,12,14,16-18H,8-9H2.
What are the key properties of 1-chloro-3-[3-[hydroxy(thiophen-2-yl)methyl]anilino]propan-2-ol?
1-chloro-3-[3-[hydroxy(thiophen-2-yl)methyl]anilino]propan-2-ol has a molecular weight of 297.81 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-[hydroxy(thiophen-2-yl)methyl]anilino]propan-2-ol is sourced from PubChem (CID 168636920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).