4-(aminomethyl)-N-butan-2-yl-N-butyl-3-methylaniline

C16H28N2 — CID 55038784

IUPAC4-(aminomethyl)-N-butan-2-yl-N-butyl-3-methylaniline
SMILESCCCCN(c1ccc(CN)c(C)c1)C(C)CC
InChIInChI=1S/C16H28N2/c1-5-7-10-18(14(4)6-2)16-9-8-15(12-17)13(3)11-16/h8-9,11,14H,5-7,10,12,17H2,1-4H3
InChIKeyZEJUMFFBBPNDOI-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.86
Rot. Bonds7

About 4-(aminomethyl)-N-butan-2-yl-N-butyl-3-methylaniline

4-(aminomethyl)-N-butan-2-yl-N-butyl-3-methylaniline (PubChem CID 55038784) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 4-(aminomethyl)-N-butan-2-yl-N-butyl-3-methylaniline.

Molecular Properties

Compound Name4-(aminomethyl)-N-butan-2-yl-N-butyl-3-methylaniline
PubChem CID55038784
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name4-(aminomethyl)-N-butan-2-yl-N-butyl-3-methylaniline
SMILESCCCCN(c1ccc(CN)c(C)c1)C(C)CC
InChIInChI=1S/C16H28N2/c1-5-7-10-18(14(4)6-2)16-9-8-15(12-17)13(3)11-16/h8-9,11,14H,5-7,10,12,17H2,1-4H3
InChIKeyZEJUMFFBBPNDOI-UHFFFAOYSA-N
XLogP3.86
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 ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(aminomethyl)-N-butan-2-yl-N-butyl-3-methylaniline 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-(aminomethyl)-N,3-dimethyl-N-pentan-2-ylaniline
CID 62134512
4-(aminomethyl)-N,3-dimethyl-N-(4-methylpentan-2-yl)aniline
CID 62128610
4-(2-aminoethyl)-N,N-dibutyl-3-methylaniline
CID 63783395
4-(1-aminoethyl)-N-butan-2-yl-N-butylaniline
CID 55005473
N'-butan-2-yl-N'-(4-methylphenyl)propane-1,3-diamine
CID 43136067
3-[butan-2-yl(butyl)amino]phenol
CID 67927782
4-(2-aminopropyl)-N-butan-2-yl-N-butylaniline
CID 55235076
ethyl 2-amino-5-[butan-2-yl(butyl)amino]benzoate
CID 63423618
2-[4-(aminomethyl)-3-methyl-N-propan-2-ylanilino]acetamide
CID 62130970
4-(2-aminobutyl)-N-butan-2-yl-N-butylaniline
CID 63816392
5-(aminomethyl)-N-butan-2-yl-N-butylpyridin-2-amine
CID 55000369
2-[4-(aminomethyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol
CID 81273324

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-butan-2-yl-N-butyl-3-methylaniline?
The IUPAC name of 4-(aminomethyl)-N-butan-2-yl-N-butyl-3-methylaniline (CID 55038784) is 4-(aminomethyl)-N-butan-2-yl-N-butyl-3-methylaniline.
What is the SMILES notation for 4-(aminomethyl)-N-butan-2-yl-N-butyl-3-methylaniline?
The canonical SMILES for 4-(aminomethyl)-N-butan-2-yl-N-butyl-3-methylaniline is CCCCN(c1ccc(CN)c(C)c1)C(C)CC.
What is the InChIKey of 4-(aminomethyl)-N-butan-2-yl-N-butyl-3-methylaniline?
The InChIKey is ZEJUMFFBBPNDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-5-7-10-18(14(4)6-2)16-9-8-15(12-17)13(3)11-16/h8-9,11,14H,5-7,10,12,17H2,1-4H3.
What are the key properties of 4-(aminomethyl)-N-butan-2-yl-N-butyl-3-methylaniline?
4-(aminomethyl)-N-butan-2-yl-N-butyl-3-methylaniline has a molecular weight of 248.41 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-butan-2-yl-N-butyl-3-methylaniline is sourced from PubChem (CID 55038784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).