4-[(3-chloro-4-methoxyphenyl)methylamino]butan-2-ol

C12H18ClNO2 — CID 65021347

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]butan-2-ol
SMILESCOc1ccc(CNCCC(C)O)cc1Cl
InChIInChI=1S/C12H18ClNO2/c1-9(15)5-6-14-8-10-3-4-12(16-2)11(13)7-10/h3-4,7,9,14-15H,5-6,8H2,1-2H3
InChIKeyBTKOTIPBBOSKCH-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.21
Rot. Bonds6

About 4-[(3-chloro-4-methoxyphenyl)methylamino]butan-2-ol

4-[(3-chloro-4-methoxyphenyl)methylamino]butan-2-ol (PubChem CID 65021347) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]butan-2-ol
PubChem CID65021347
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]butan-2-ol
SMILESCOc1ccc(CNCCC(C)O)cc1Cl
InChIInChI=1S/C12H18ClNO2/c1-9(15)5-6-14-8-10-3-4-12(16-2)11(13)7-10/h3-4,7,9,14-15H,5-6,8H2,1-2H3
InChIKeyBTKOTIPBBOSKCH-UHFFFAOYSA-N
XLogP2.21
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine
CID 65021628
(2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol
CID 97053093
[(3-chloro-4-methoxyphenyl)methylamino]methanol
CID 115228943
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 132843627
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843684
[(3-chloro-4-methoxyphenyl)methylamino]methanethiol
CID 115227883
2-[2-[(3-chloro-4-methoxyphenyl)methylamino]ethoxy]acetamide
CID 106236132
N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxy-2-methylpropan-1-amine
CID 65021527
(1S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 29223950
2-[(3-chloro-4-methoxyphenyl)methylamino]-1-cyclopropylethanol
CID 65021909
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine
CID 65022730
2-[(3-chloro-4-methoxyphenyl)methylamino]-1-phenylethanol;hydrochloride
CID 132847052

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]butan-2-ol?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]butan-2-ol (CID 65021347) is 4-[(3-chloro-4-methoxyphenyl)methylamino]butan-2-ol.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]butan-2-ol?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]butan-2-ol is COc1ccc(CNCCC(C)O)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]butan-2-ol?
The InChIKey is BTKOTIPBBOSKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-9(15)5-6-14-8-10-3-4-12(16-2)11(13)7-10/h3-4,7,9,14-15H,5-6,8H2,1-2H3.
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]butan-2-ol?
4-[(3-chloro-4-methoxyphenyl)methylamino]butan-2-ol has a molecular weight of 243.73 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]butan-2-ol is sourced from PubChem (CID 65021347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).