1-N-butyl-4-[3-(diethylamino)propoxy]benzene-1,2-diamine

C17H31N3O — CID 69267318

IUPAC1-N-butyl-4-[3-(diethylamino)propoxy]benzene-1,2-diamine
SMILESCCCCNc1ccc(OCCCN(CC)CC)cc1N
InChIInChI=1S/C17H31N3O/c1-4-7-11-19-17-10-9-15(14-16(17)18)21-13-8-12-20(5-2)6-3/h9-10,14,19H,4-8,11-13,18H2,1-3H3
InChIKeyZJYRNXCWQCUSSF-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.59
Rot. Bonds11

About 1-N-butyl-4-[3-(diethylamino)propoxy]benzene-1,2-diamine

1-N-butyl-4-[3-(diethylamino)propoxy]benzene-1,2-diamine (PubChem CID 69267318) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-N-butyl-4-[3-(diethylamino)propoxy]benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-butyl-4-[3-(diethylamino)propoxy]benzene-1,2-diamine
PubChem CID69267318
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name1-N-butyl-4-[3-(diethylamino)propoxy]benzene-1,2-diamine
SMILESCCCCNc1ccc(OCCCN(CC)CC)cc1N
InChIInChI=1S/C17H31N3O/c1-4-7-11-19-17-10-9-15(14-16(17)18)21-13-8-12-20(5-2)6-3/h9-10,14,19H,4-8,11-13,18H2,1-3H3
InChIKeyZJYRNXCWQCUSSF-UHFFFAOYSA-N
XLogP3.59
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-N-butyl-4-[3-(diethylamino)propoxy]benzene-1,2-diamine 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

4-[3-(diethylamino)propoxy]-2-N-ethylbenzene-1,2-diamine
CID 22014734
1-(2-amino-4-butoxyanilino)-2-methylpropan-2-ol
CID 162498763
ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate
CID 61306021
4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine
CID 28902518
2-(diethylamino)ethyl 4-(butylamino)-3-methoxybenzoate
CID 177300575
N',N'-diethyl-N-(7-hexoxyquinolin-4-yl)ethane-1,2-diamine
CID 78324298
1-N-[3-(diethylamino)propyl]-2-fluorobenzene-1,4-diamine
CID 28972669
4-chloro-2-N-[3-(diethylamino)propyl]benzene-1,2-diamine
CID 113315575
1-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxybenzene-1,2-diamine
CID 114126972
4-heptoxybenzene-1,2-diamine
CID 54795786
4-butoxy-N-[3-(diethylamino)propyl]-2-hydroxybenzamide
CID 559588
2-N-[3-(diethylamino)propyl]-6-propoxypyridine-2,5-diamine
CID 43261118

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-4-[3-(diethylamino)propoxy]benzene-1,2-diamine?
The IUPAC name of 1-N-butyl-4-[3-(diethylamino)propoxy]benzene-1,2-diamine (CID 69267318) is 1-N-butyl-4-[3-(diethylamino)propoxy]benzene-1,2-diamine.
What is the SMILES notation for 1-N-butyl-4-[3-(diethylamino)propoxy]benzene-1,2-diamine?
The canonical SMILES for 1-N-butyl-4-[3-(diethylamino)propoxy]benzene-1,2-diamine is CCCCNc1ccc(OCCCN(CC)CC)cc1N.
What is the InChIKey of 1-N-butyl-4-[3-(diethylamino)propoxy]benzene-1,2-diamine?
The InChIKey is ZJYRNXCWQCUSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-4-7-11-19-17-10-9-15(14-16(17)18)21-13-8-12-20(5-2)6-3/h9-10,14,19H,4-8,11-13,18H2,1-3H3.
What are the key properties of 1-N-butyl-4-[3-(diethylamino)propoxy]benzene-1,2-diamine?
1-N-butyl-4-[3-(diethylamino)propoxy]benzene-1,2-diamine has a molecular weight of 293.45 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-4-[3-(diethylamino)propoxy]benzene-1,2-diamine is sourced from PubChem (CID 69267318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).