2-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride

C18H29BrClNO3 — CID 2990057

IUPAC2-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride
SMILESCCOc1cc(CNC(CC)CO)c(Br)cc1OC1CCCC1.Cl
InChIInChI=1S/C18H28BrNO3.ClH/c1-3-14(12-21)20-11-13-9-17(22-4-2)18(10-16(13)19)23-15-7-5-6-8-15;/h9-10,14-15,20-21H,3-8,11-12H2,1-2H3;1H
InChIKeyQMEJQTCZSSGUOG-UHFFFAOYSA-N
MW422.79 g/mol
LogP4.45
Rot. Bonds9

About 2-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride

2-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride (PubChem CID 2990057) has the molecular formula C18H29BrClNO3 and a molecular weight of 422.79 g/mol. Its IUPAC name is 2-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride
PubChem CID2990057
Molecular FormulaC18H29BrClNO3
Molecular Weight422.79 g/mol
Exact Mass421.10
IUPAC Name2-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride
SMILESCCOc1cc(CNC(CC)CO)c(Br)cc1OC1CCCC1.Cl
InChIInChI=1S/C18H28BrNO3.ClH/c1-3-14(12-21)20-11-13-9-17(22-4-2)18(10-16(13)19)23-15-7-5-6-8-15;/h9-10,14-15,20-21H,3-8,11-12H2,1-2H3;1H
InChIKeyQMEJQTCZSSGUOG-UHFFFAOYSA-N
XLogP4.45
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.79
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride 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-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylamino]butan-1-ol
CID 2990058
2-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 66533020
(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 51675513
N-[(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]propan-2-amine
CID 976640
1-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methyl]-2-phenylhydrazine
CID 169386277
2-[(2-chloro-4,5-diethoxyphenyl)methylamino]butan-1-ol
CID 66532485
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]cyclopentanamine
CID 66525622
2-[(2-chloro-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol
CID 66532313
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292093
2-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol
CID 2959836
(2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 40726397
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 4722284

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride?
The IUPAC name of 2-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride (CID 2990057) is 2-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride.
What is the SMILES notation for 2-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride?
The canonical SMILES for 2-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride is CCOc1cc(CNC(CC)CO)c(Br)cc1OC1CCCC1.Cl.
What is the InChIKey of 2-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride?
The InChIKey is QMEJQTCZSSGUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO3.ClH/c1-3-14(12-21)20-11-13-9-17(22-4-2)18(10-16(13)19)23-15-7-5-6-8-15;/h9-10,14-15,20-21H,3-8,11-12H2,1-2H3;1H.
What are the key properties of 2-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride?
2-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride has a molecular weight of 422.79 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride is sourced from PubChem (CID 2990057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).