1-chloro-3-(3-ethynylanilino)propan-2-ol

C11H12ClNO — CID 168636271

IUPAC1-chloro-3-(3-ethynylanilino)propan-2-ol
SMILESC#Cc1cccc(NCC(O)CCl)c1
InChIInChI=1S/C11H12ClNO/c1-2-9-4-3-5-10(6-9)13-8-11(14)7-12/h1,3-6,11,13-14H,7-8H2
InChIKeyWPSZYOVTPJXVFL-UHFFFAOYSA-N
MW209.68 g/mol
LogP1.68
Rot. Bonds4

About 1-chloro-3-(3-ethynylanilino)propan-2-ol

1-chloro-3-(3-ethynylanilino)propan-2-ol (PubChem CID 168636271) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 1-chloro-3-(3-ethynylanilino)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(3-ethynylanilino)propan-2-ol
PubChem CID168636271
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name1-chloro-3-(3-ethynylanilino)propan-2-ol
SMILESC#Cc1cccc(NCC(O)CCl)c1
InChIInChI=1S/C11H12ClNO/c1-2-9-4-3-5-10(6-9)13-8-11(14)7-12/h1,3-6,11,13-14H,7-8H2
InChIKeyWPSZYOVTPJXVFL-UHFFFAOYSA-N
XLogP1.68
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(3-iodoanilino)propan-2-ol
CID 168641034
2-amino-3-(3-ethynylanilino)propanoic acid
CID 103230642
1-(2-butoxyethoxy)-3-(3-ethynylanilino)propan-2-ol
CID 60902499
2-(3-ethynylanilino)-1-(2-fluorophenyl)ethanol
CID 60902359
1-(3-bromophenyl)-2-(3-ethynylanilino)ethanol
CID 60902934
1-chloro-3-[3-(hydroxymethyl)anilino]propan-2-ol
CID 168636282
3-(3-ethynylanilino)-2-methylpropanenitrile
CID 43174881
N'-(3-ethynylphenyl)-2-methylpropane-1,3-diamine
CID 130604392
1-anilino-3-chloropropan-2-ol
CID 3640254
1-chloro-3-(3-propan-2-ylanilino)propan-2-ol
CID 168640793
N-(2-chloroprop-2-enyl)-3-ethynylaniline
CID 60873385
1-chloro-3-(3-methylsulfanylanilino)propan-2-ol
CID 168600816

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-ethynylanilino)propan-2-ol?
The IUPAC name of 1-chloro-3-(3-ethynylanilino)propan-2-ol (CID 168636271) is 1-chloro-3-(3-ethynylanilino)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(3-ethynylanilino)propan-2-ol?
The canonical SMILES for 1-chloro-3-(3-ethynylanilino)propan-2-ol is C#Cc1cccc(NCC(O)CCl)c1.
What is the InChIKey of 1-chloro-3-(3-ethynylanilino)propan-2-ol?
The InChIKey is WPSZYOVTPJXVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-2-9-4-3-5-10(6-9)13-8-11(14)7-12/h1,3-6,11,13-14H,7-8H2.
What are the key properties of 1-chloro-3-(3-ethynylanilino)propan-2-ol?
1-chloro-3-(3-ethynylanilino)propan-2-ol has a molecular weight of 209.68 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-ethynylanilino)propan-2-ol is sourced from PubChem (CID 168636271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).