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

C14H20ClNO2 — CID 110928600

IUPAC2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]butan-1-ol
SMILESC=CCOc1ccc(CNC(CC)CO)cc1Cl
InChIInChI=1S/C14H20ClNO2/c1-3-7-18-14-6-5-11(8-13(14)15)9-16-12(4-2)10-17/h3,5-6,8,12,16-17H,1,4,7,9-10H2,2H3
InChIKeyUKFMDQGQWJFBQS-UHFFFAOYSA-N
MW269.77 g/mol
LogP2.77
Rot. Bonds8

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

2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]butan-1-ol (PubChem CID 110928600) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]butan-1-ol
PubChem CID110928600
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]butan-1-ol
SMILESC=CCOc1ccc(CNC(CC)CO)cc1Cl
InChIInChI=1S/C14H20ClNO2/c1-3-7-18-14-6-5-11(8-13(14)15)9-16-12(4-2)10-17/h3,5-6,8,12,16-17H,1,4,7,9-10H2,2H3
InChIKeyUKFMDQGQWJFBQS-UHFFFAOYSA-N
XLogP2.77
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.77
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

(2S)-2-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butan-1-ol
CID 7993249
2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol
CID 111469460
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]pentan-3-amine
CID 78804015
2-[(3-chloro-4-fluorophenyl)methylamino]butan-1-ol
CID 75355893
(2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 40726397
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 4722284
2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 4719355
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292093
(2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 23623616
(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol
CID 40726401
2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 2987537
2-[(3-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol
CID 4717396

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]butan-1-ol?
The IUPAC name of 2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]butan-1-ol (CID 110928600) is 2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]butan-1-ol.
What is the SMILES notation for 2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]butan-1-ol?
The canonical SMILES for 2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]butan-1-ol is C=CCOc1ccc(CNC(CC)CO)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]butan-1-ol?
The InChIKey is UKFMDQGQWJFBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-3-7-18-14-6-5-11(8-13(14)15)9-16-12(4-2)10-17/h3,5-6,8,12,16-17H,1,4,7,9-10H2,2H3.
What are the key properties of 2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]butan-1-ol?
2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]butan-1-ol has a molecular weight of 269.77 g/mol, XLogP of 2.77, 8 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]butan-1-ol is sourced from PubChem (CID 110928600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).