1-[2-(3-amino-4-methylphenyl)ethyl-butylamino]propan-2-ol;hydrochloride

C16H29ClN2O — CID 173452548

IUPAC1-[2-(3-amino-4-methylphenyl)ethyl-butylamino]propan-2-ol;hydrochloride
SMILESCCCCN(CCc1ccc(C)c(N)c1)CC(C)O.Cl
InChIInChI=1S/C16H28N2O.ClH/c1-4-5-9-18(12-14(3)19)10-8-15-7-6-13(2)16(17)11-15;/h6-7,11,14,19H,4-5,8-10,12,17H2,1-3H3;1H
InChIKeyFCORWZYGFIYLDP-UHFFFAOYSA-N
MW300.87 g/mol
LogP3.02
Rot. Bonds8

About 1-[2-(3-amino-4-methylphenyl)ethyl-butylamino]propan-2-ol;hydrochloride

1-[2-(3-amino-4-methylphenyl)ethyl-butylamino]propan-2-ol;hydrochloride (PubChem CID 173452548) has the molecular formula C16H29ClN2O and a molecular weight of 300.87 g/mol. Its IUPAC name is 1-[2-(3-amino-4-methylphenyl)ethyl-butylamino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-(3-amino-4-methylphenyl)ethyl-butylamino]propan-2-ol;hydrochloride
PubChem CID173452548
Molecular FormulaC16H29ClN2O
Molecular Weight300.87 g/mol
Exact Mass300.20
IUPAC Name1-[2-(3-amino-4-methylphenyl)ethyl-butylamino]propan-2-ol;hydrochloride
SMILESCCCCN(CCc1ccc(C)c(N)c1)CC(C)O.Cl
InChIInChI=1S/C16H28N2O.ClH/c1-4-5-9-18(12-14(3)19)10-8-15-7-6-13(2)16(17)11-15;/h6-7,11,14,19H,4-5,8-10,12,17H2,1-3H3;1H
InChIKeyFCORWZYGFIYLDP-UHFFFAOYSA-N
XLogP3.02
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.87
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(3-amino-4-methylphenyl)ethyl-butylamino]propan-2-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

1-[bis[2-(4-chlorophenyl)ethyl]amino]propan-2-ol;ethane
CID 144747733
1-(3-amino-4-methylphenyl)-3-[butyl(methyl)amino]propan-1-ol
CID 82136110
5-[2-[butyl(ethyl)amino]ethyl]-2-ethoxyaniline
CID 82256179
4-[2-[butyl(ethyl)amino]ethyl]benzene-1,2-diol;hydrochloride
CID 90672367
2-methyl-5-[[methyl(3-methylbutyl)amino]methyl]aniline
CID 61429364
1-[5-[2-hydroxypropyl(nonyl)amino]pentyl-nonylamino]propan-2-ol
CID 175685143
4-[2-(dipropylamino)ethyl]benzene-1,2-diamine
CID 10014310
2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]aniline
CID 43272233
2-(dibutylamino)-1-(2,5-dimethylphenyl)ethanol
CID 63472284
5-(2-aminoethyl)-2-methylaniline
CID 58409288
1-[2-hydroxypropyl(octadecyl)amino]propan-2-ol;hydrochloride
CID 175112776
3-[2-[butyl-[2-(3-hydroxyphenyl)ethyl]amino]ethyl]phenol
CID 122596940

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-amino-4-methylphenyl)ethyl-butylamino]propan-2-ol;hydrochloride?
The IUPAC name of 1-[2-(3-amino-4-methylphenyl)ethyl-butylamino]propan-2-ol;hydrochloride (CID 173452548) is 1-[2-(3-amino-4-methylphenyl)ethyl-butylamino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-(3-amino-4-methylphenyl)ethyl-butylamino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-(3-amino-4-methylphenyl)ethyl-butylamino]propan-2-ol;hydrochloride is CCCCN(CCc1ccc(C)c(N)c1)CC(C)O.Cl.
What is the InChIKey of 1-[2-(3-amino-4-methylphenyl)ethyl-butylamino]propan-2-ol;hydrochloride?
The InChIKey is FCORWZYGFIYLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O.ClH/c1-4-5-9-18(12-14(3)19)10-8-15-7-6-13(2)16(17)11-15;/h6-7,11,14,19H,4-5,8-10,12,17H2,1-3H3;1H.
What are the key properties of 1-[2-(3-amino-4-methylphenyl)ethyl-butylamino]propan-2-ol;hydrochloride?
1-[2-(3-amino-4-methylphenyl)ethyl-butylamino]propan-2-ol;hydrochloride has a molecular weight of 300.87 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-amino-4-methylphenyl)ethyl-butylamino]propan-2-ol;hydrochloride is sourced from PubChem (CID 173452548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).