4-(2-aminobutyl)-N-methyl-N-(3-methylbutyl)aniline

C16H28N2 — CID 63817257

IUPAC4-(2-aminobutyl)-N-methyl-N-(3-methylbutyl)aniline
SMILESCCC(N)Cc1ccc(N(C)CCC(C)C)cc1
InChIInChI=1S/C16H28N2/c1-5-15(17)12-14-6-8-16(9-7-14)18(4)11-10-13(2)3/h6-9,13,15H,5,10-12,17H2,1-4H3
InChIKeyBHDHHIIYGVHYJO-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.45
Rot. Bonds7

About 4-(2-aminobutyl)-N-methyl-N-(3-methylbutyl)aniline

4-(2-aminobutyl)-N-methyl-N-(3-methylbutyl)aniline (PubChem CID 63817257) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 4-(2-aminobutyl)-N-methyl-N-(3-methylbutyl)aniline.

Molecular Properties

Compound Name4-(2-aminobutyl)-N-methyl-N-(3-methylbutyl)aniline
PubChem CID63817257
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name4-(2-aminobutyl)-N-methyl-N-(3-methylbutyl)aniline
SMILESCCC(N)Cc1ccc(N(C)CCC(C)C)cc1
InChIInChI=1S/C16H28N2/c1-5-15(17)12-14-6-8-16(9-7-14)18(4)11-10-13(2)3/h6-9,13,15H,5,10-12,17H2,1-4H3
InChIKeyBHDHHIIYGVHYJO-UHFFFAOYSA-N
XLogP3.45
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminobutyl)-N-methyl-N-(2-methylsulfanylethyl)aniline
CID 112666727
N'-[4-(2-aminobutyl)phenyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 63794361
4-(2-aminobutyl)-N-(2,2-dimethylpropyl)-N-methylaniline
CID 55237009
4-(2-aminobutyl)-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
CID 63794551
2-[4-(2-aminobutyl)-N-(2-hydroxyethyl)anilino]ethanol
CID 170889215
4-(2-aminobutyl)-N-ethyl-N-propylaniline
CID 55237765
1-[4-[methyl(3-methylbutyl)amino]phenyl]propan-1-ol
CID 114066804
4-(2-aminobutyl)-N-butan-2-yl-N-butylaniline
CID 63816392
4-(2-aminobutyl)-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 55236410
4-[2-[N-methyl-4-(2-methylpropyl)anilino]ethyl]aniline
CID 139610100
2-[N-methyl-4-(2-methylpropyl)anilino]ethanethiol
CID 115223767
4-N-methyl-4-N-(3-methylbutyl)benzene-1,2,4-triamine
CID 106750518

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminobutyl)-N-methyl-N-(3-methylbutyl)aniline?
The IUPAC name of 4-(2-aminobutyl)-N-methyl-N-(3-methylbutyl)aniline (CID 63817257) is 4-(2-aminobutyl)-N-methyl-N-(3-methylbutyl)aniline.
What is the SMILES notation for 4-(2-aminobutyl)-N-methyl-N-(3-methylbutyl)aniline?
The canonical SMILES for 4-(2-aminobutyl)-N-methyl-N-(3-methylbutyl)aniline is CCC(N)Cc1ccc(N(C)CCC(C)C)cc1.
What is the InChIKey of 4-(2-aminobutyl)-N-methyl-N-(3-methylbutyl)aniline?
The InChIKey is BHDHHIIYGVHYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-5-15(17)12-14-6-8-16(9-7-14)18(4)11-10-13(2)3/h6-9,13,15H,5,10-12,17H2,1-4H3.
What are the key properties of 4-(2-aminobutyl)-N-methyl-N-(3-methylbutyl)aniline?
4-(2-aminobutyl)-N-methyl-N-(3-methylbutyl)aniline has a molecular weight of 248.41 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminobutyl)-N-methyl-N-(3-methylbutyl)aniline is sourced from PubChem (CID 63817257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).