2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride

C14H23BrClNO3 — CID 17292090

IUPAC2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
SMILESCCOc1c(Br)cc(CNC(CC)CO)cc1OC.Cl
InChIInChI=1S/C14H22BrNO3.ClH/c1-4-11(9-17)16-8-10-6-12(15)14(19-5-2)13(7-10)18-3;/h6-7,11,16-17H,4-5,8-9H2,1-3H3;1H
InChIKeyYTZGSWKTBQSMOS-UHFFFAOYSA-N
MW368.70 g/mol
LogP3.14
Rot. Bonds8

About 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride

2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride (PubChem CID 17292090) has the molecular formula C14H23BrClNO3 and a molecular weight of 368.70 g/mol. Its IUPAC name is 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
PubChem CID17292090
Molecular FormulaC14H23BrClNO3
Molecular Weight368.70 g/mol
Exact Mass367.05
IUPAC Name2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
SMILESCCOc1c(Br)cc(CNC(CC)CO)cc1OC.Cl
InChIInChI=1S/C14H22BrNO3.ClH/c1-4-11(9-17)16-8-10-6-12(15)14(19-5-2)13(7-10)18-3;/h6-7,11,16-17H,4-5,8-9H2,1-3H3;1H
InChIKeyYTZGSWKTBQSMOS-UHFFFAOYSA-N
XLogP3.14
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.70
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride with MolForge

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Related Compounds

(2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol
CID 40726286
(2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 40726282
(2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol
CID 29226823
(2S)-2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylamino]butan-1-ol
CID 979758
(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 27236202
2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 4716048
3-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methylbutan-1-ol
CID 111448708
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 4716004
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43406310
(2R)-2-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 27236210
(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 27236206
2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 2987537

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride?
The IUPAC name of 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride (CID 17292090) is 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride.
What is the SMILES notation for 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride?
The canonical SMILES for 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride is CCOc1c(Br)cc(CNC(CC)CO)cc1OC.Cl.
What is the InChIKey of 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride?
The InChIKey is YTZGSWKTBQSMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3.ClH/c1-4-11(9-17)16-8-10-6-12(15)14(19-5-2)13(7-10)18-3;/h6-7,11,16-17H,4-5,8-9H2,1-3H3;1H.
What are the key properties of 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride?
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride has a molecular weight of 368.70 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol;hydrochloride is sourced from PubChem (CID 17292090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).