4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1-methoxybutan-2-ol

C15H24BrNO4 — CID 103876432

IUPAC4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1-methoxybutan-2-ol
SMILESCCOc1c(Br)cc(CNCCC(O)COC)cc1OC
InChIInChI=1S/C15H24BrNO4/c1-4-21-15-13(16)7-11(8-14(15)20-3)9-17-6-5-12(18)10-19-2/h7-8,12,17-18H,4-6,9-10H2,1-3H3
InChIKeySWLPJWCUIMTQIS-UHFFFAOYSA-N
MW362.26 g/mol
LogP2.34
Rot. Bonds10

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

4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1-methoxybutan-2-ol (PubChem CID 103876432) has the molecular formula C15H24BrNO4 and a molecular weight of 362.26 g/mol. Its IUPAC name is 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1-methoxybutan-2-ol.

Molecular Properties

Compound Name4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1-methoxybutan-2-ol
PubChem CID103876432
Molecular FormulaC15H24BrNO4
Molecular Weight362.26 g/mol
Exact Mass361.09
IUPAC Name4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1-methoxybutan-2-ol
SMILESCCOc1c(Br)cc(CNCCC(O)COC)cc1OC
InChIInChI=1S/C15H24BrNO4/c1-4-21-15-13(16)7-11(8-14(15)20-3)9-17-6-5-12(18)10-19-2/h7-8,12,17-18H,4-6,9-10H2,1-3H3
InChIKeySWLPJWCUIMTQIS-UHFFFAOYSA-N
XLogP2.34
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethyl carbamate
CID 83210828
1-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63929607
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 66091055
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 63982106
N-[[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-methoxyethanamine
CID 63057850
2-[2-bromo-6-methoxy-4-(propylaminomethyl)phenoxy]ethanol
CID 43622374
2-[2-bromo-6-methoxy-4-[(2-methoxyethylamino)methyl]phenoxy]ethanol
CID 55218721
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29227219
N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine
CID 65365362
(2S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]butan-1-ol
CID 40726286
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopropylpropan-1-amine
CID 115639614

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1-methoxybutan-2-ol?
The IUPAC name of 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1-methoxybutan-2-ol (CID 103876432) is 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1-methoxybutan-2-ol.
What is the SMILES notation for 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1-methoxybutan-2-ol?
The canonical SMILES for 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1-methoxybutan-2-ol is CCOc1c(Br)cc(CNCCC(O)COC)cc1OC.
What is the InChIKey of 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1-methoxybutan-2-ol?
The InChIKey is SWLPJWCUIMTQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO4/c1-4-21-15-13(16)7-11(8-14(15)20-3)9-17-6-5-12(18)10-19-2/h7-8,12,17-18H,4-6,9-10H2,1-3H3.
What are the key properties of 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1-methoxybutan-2-ol?
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1-methoxybutan-2-ol has a molecular weight of 362.26 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1-methoxybutan-2-ol is sourced from PubChem (CID 103876432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).