1-chloro-3-(3-ethynyl-4-methoxyanilino)propan-2-ol

C12H14ClNO2 — CID 168638664

IUPAC1-chloro-3-(3-ethynyl-4-methoxyanilino)propan-2-ol
SMILESC#Cc1cc(NCC(O)CCl)ccc1OC
InChIInChI=1S/C12H14ClNO2/c1-3-9-6-10(4-5-12(9)16-2)14-8-11(15)7-13/h1,4-6,11,14-15H,7-8H2,2H3
InChIKeyDSBSCPFJCSRDMC-UHFFFAOYSA-N
MW239.70 g/mol
LogP1.69
Rot. Bonds5

About 1-chloro-3-(3-ethynyl-4-methoxyanilino)propan-2-ol

1-chloro-3-(3-ethynyl-4-methoxyanilino)propan-2-ol (PubChem CID 168638664) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 1-chloro-3-(3-ethynyl-4-methoxyanilino)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(3-ethynyl-4-methoxyanilino)propan-2-ol
PubChem CID168638664
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name1-chloro-3-(3-ethynyl-4-methoxyanilino)propan-2-ol
SMILESC#Cc1cc(NCC(O)CCl)ccc1OC
InChIInChI=1S/C12H14ClNO2/c1-3-9-6-10(4-5-12(9)16-2)14-8-11(15)7-13/h1,4-6,11,14-15H,7-8H2,2H3
InChIKeyDSBSCPFJCSRDMC-UHFFFAOYSA-N
XLogP1.69
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol
CID 168636388
5-[(3-chloro-2-hydroxypropyl)amino]-2-methoxy-N-methylbenzamide
CID 168637155
methyl 2-[4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxyphenoxy]acetate
CID 168637909
1-chloro-3-(3-ethynylanilino)propan-2-ol
CID 168636271
5-[(3-chloro-2-hydroxypropyl)amino]-2-(methylamino)benzonitrile
CID 168640252
N-[4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxyphenyl]-2-methoxyacetamide
CID 168636880
(2R)-1-(3,4-dimethoxyanilino)propan-2-ol
CID 39242812
1-(4-chloro-3-methoxyanilino)-3-methoxypropan-2-ol
CID 107621631
N-[4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxyphenyl]-4-methoxybenzamide
CID 168638485
2-[4-[(3-chloro-2-hydroxypropyl)amino]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
CID 168639306
1-chloro-3-[3-chloro-4-(2,4-dimethylphenoxy)anilino]propan-2-ol
CID 168639426
3-(4-methoxy-3-phenylanilino)propane-1,2-diol
CID 168597528

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-ethynyl-4-methoxyanilino)propan-2-ol?
The IUPAC name of 1-chloro-3-(3-ethynyl-4-methoxyanilino)propan-2-ol (CID 168638664) is 1-chloro-3-(3-ethynyl-4-methoxyanilino)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(3-ethynyl-4-methoxyanilino)propan-2-ol?
The canonical SMILES for 1-chloro-3-(3-ethynyl-4-methoxyanilino)propan-2-ol is C#Cc1cc(NCC(O)CCl)ccc1OC.
What is the InChIKey of 1-chloro-3-(3-ethynyl-4-methoxyanilino)propan-2-ol?
The InChIKey is DSBSCPFJCSRDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-3-9-6-10(4-5-12(9)16-2)14-8-11(15)7-13/h1,4-6,11,14-15H,7-8H2,2H3.
What are the key properties of 1-chloro-3-(3-ethynyl-4-methoxyanilino)propan-2-ol?
1-chloro-3-(3-ethynyl-4-methoxyanilino)propan-2-ol has a molecular weight of 239.70 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-ethynyl-4-methoxyanilino)propan-2-ol is sourced from PubChem (CID 168638664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).