2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol

C13H18ClNO2 — CID 111469460

IUPAC2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol
SMILESC=CCOc1ccc(CNC(C)CO)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-3-6-17-13-5-4-11(7-12(13)14)8-15-10(2)9-16/h3-5,7,10,15-16H,1,6,8-9H2,2H3
InChIKeyODGMLZUHKUDGIH-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.38
Rot. Bonds7

About 2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol

2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol (PubChem CID 111469460) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol.

Molecular Properties

Compound Name2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol
PubChem CID111469460
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol
SMILESC=CCOc1ccc(CNC(C)CO)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-3-6-17-13-5-4-11(7-12(13)14)8-15-10(2)9-16/h3-5,7,10,15-16H,1,6,8-9H2,2H3
InChIKeyODGMLZUHKUDGIH-UHFFFAOYSA-N
XLogP2.38
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]butan-1-ol
CID 110928600
N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60657611
(2R)-2-[(3,4-dimethoxyphenyl)methylamino]propan-1-ol
CID 114985562
N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-methoxyaniline
CID 126127925
(2R)-2-[(3-bromo-4-chlorophenyl)methylamino]propan-1-ol
CID 114987242
2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 79254471
6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702513
(2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol
CID 7993249
2-[(4-methoxy-3-methylphenyl)methylamino]propan-1-ol
CID 43776404
2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122128997
(2S)-N-[(3-chloro-4-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 51990395
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine
CID 65022730

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol?
The IUPAC name of 2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol (CID 111469460) is 2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol.
What is the SMILES notation for 2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol?
The canonical SMILES for 2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol is C=CCOc1ccc(CNC(C)CO)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol?
The InChIKey is ODGMLZUHKUDGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-6-17-13-5-4-11(7-12(13)14)8-15-10(2)9-16/h3-5,7,10,15-16H,1,6,8-9H2,2H3.
What are the key properties of 2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol?
2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol has a molecular weight of 255.74 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol is sourced from PubChem (CID 111469460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).