4-[(dibutylamino)methyl]aniline;dihydrochloride

C15H28Cl2N2 — CID 90478012

IUPAC4-[(dibutylamino)methyl]aniline;dihydrochloride
SMILESCCCCN(CCCC)Cc1ccc(N)cc1.Cl.Cl
InChIInChI=1S/C15H26N2.2ClH/c1-3-5-11-17(12-6-4-2)13-14-7-9-15(16)10-8-14;;/h7-10H,3-6,11-13,16H2,1-2H3;2*1H
InChIKeyCIXTZWSDMNUJMJ-UHFFFAOYSA-N
MW307.31 g/mol
LogP4.51
Rot. Bonds8

About 4-[(dibutylamino)methyl]aniline;dihydrochloride

4-[(dibutylamino)methyl]aniline;dihydrochloride (PubChem CID 90478012) has the molecular formula C15H28Cl2N2 and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-[(dibutylamino)methyl]aniline;dihydrochloride.

Molecular Properties

Compound Name4-[(dibutylamino)methyl]aniline;dihydrochloride
PubChem CID90478012
Molecular FormulaC15H28Cl2N2
Molecular Weight307.31 g/mol
Exact Mass306.16
IUPAC Name4-[(dibutylamino)methyl]aniline;dihydrochloride
SMILESCCCCN(CCCC)Cc1ccc(N)cc1.Cl.Cl
InChIInChI=1S/C15H26N2.2ClH/c1-3-5-11-17(12-6-4-2)13-14-7-9-15(16)10-8-14;;/h7-10H,3-6,11-13,16H2,1-2H3;2*1H
InChIKeyCIXTZWSDMNUJMJ-UHFFFAOYSA-N
XLogP4.51
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[(dibutylamino)methyl]aniline;dihydrochloride 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-[[hexyl(propyl)amino]methyl]aniline
CID 43383965
4-[[decyl(ethyl)amino]methyl]aniline
CID 63532932
4-[[ethyl(octyl)amino]methyl]aniline
CID 43458886
4-[[pentyl(propyl)amino]methyl]aniline;prop-1-ene
CID 171834524
N-butyl-N-[(4-iodophenyl)methyl]butan-1-amine
CID 65478140
N-butyl-N-[(4-fluorophenyl)methyl]butan-1-amine
CID 6422133
N-butyl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 6422491
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424
N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]butan-1-amine
CID 63389176
N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine
CID 63389177
4-[[(3,5-dimethylphenyl)methyl-propylamino]methyl]aniline
CID 61029995
4-[[methyl(propyl)amino]methyl]aniline
CID 23506800

Frequently Asked Questions

What is the IUPAC name of 4-[(dibutylamino)methyl]aniline;dihydrochloride?
The IUPAC name of 4-[(dibutylamino)methyl]aniline;dihydrochloride (CID 90478012) is 4-[(dibutylamino)methyl]aniline;dihydrochloride.
What is the SMILES notation for 4-[(dibutylamino)methyl]aniline;dihydrochloride?
The canonical SMILES for 4-[(dibutylamino)methyl]aniline;dihydrochloride is CCCCN(CCCC)Cc1ccc(N)cc1.Cl.Cl.
What is the InChIKey of 4-[(dibutylamino)methyl]aniline;dihydrochloride?
The InChIKey is CIXTZWSDMNUJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2.2ClH/c1-3-5-11-17(12-6-4-2)13-14-7-9-15(16)10-8-14;;/h7-10H,3-6,11-13,16H2,1-2H3;2*1H.
What are the key properties of 4-[(dibutylamino)methyl]aniline;dihydrochloride?
4-[(dibutylamino)methyl]aniline;dihydrochloride has a molecular weight of 307.31 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dibutylamino)methyl]aniline;dihydrochloride is sourced from PubChem (CID 90478012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).