N-methyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline

C16H28N2 — CID 43570390

IUPACN-methyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline
SMILESCCCNCc1ccc(N(C)C(C)C(C)C)cc1
InChIInChI=1S/C16H28N2/c1-6-11-17-12-15-7-9-16(10-8-15)18(5)14(4)13(2)3/h7-10,13-14,17H,6,11-12H2,1-5H3
InChIKeyBETYAFOMDOEOSB-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.67
Rot. Bonds7

About N-methyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline

N-methyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline (PubChem CID 43570390) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is N-methyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline.

Molecular Properties

Compound NameN-methyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline
PubChem CID43570390
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC NameN-methyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline
SMILESCCCNCc1ccc(N(C)C(C)C(C)C)cc1
InChIInChI=1S/C16H28N2/c1-6-11-17-12-15-7-9-16(10-8-15)18(5)14(4)13(2)3/h7-10,13-14,17H,6,11-12H2,1-5H3
InChIKeyBETYAFOMDOEOSB-UHFFFAOYSA-N
XLogP3.67
TPSA15.27 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 ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-methyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline 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

N,3-dimethyl-N-[[4-(propylaminomethyl)phenyl]methyl]butan-2-amine
CID 62434485
N,2-dimethyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline
CID 55040116
3-fluoro-N-methyl-N-(3-methylbutan-2-yl)-5-(propylaminomethyl)aniline
CID 106532265
N-ethyl-N-(2-methylpropyl)-4-(propylaminomethyl)aniline
CID 43281999
4-(ethylaminomethyl)-N-methyl-N-pentan-2-ylaniline
CID 43572395
N-[[2-bromo-4-(propylaminomethyl)phenyl]methyl]-N,3-dimethylbutan-2-amine
CID 102769747
N-[[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 63888318
4-(aminomethyl)-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 43569588
N-(2-methylpropyl)-N-pentan-3-yl-4-(propylaminomethyl)aniline
CID 79491395
N-[(4-ethylphenyl)methyl]propan-1-amine
CID 4716655
N-(4-ethylcyclohexyl)-N-methyl-4-(propylaminomethyl)aniline
CID 63553409
N-[(4-propylphenyl)methyl]propan-1-amine
CID 60657533

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline?
The IUPAC name of N-methyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline (CID 43570390) is N-methyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline.
What is the SMILES notation for N-methyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline?
The canonical SMILES for N-methyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline is CCCNCc1ccc(N(C)C(C)C(C)C)cc1.
What is the InChIKey of N-methyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline?
The InChIKey is BETYAFOMDOEOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-6-11-17-12-15-7-9-16(10-8-15)18(5)14(4)13(2)3/h7-10,13-14,17H,6,11-12H2,1-5H3.
What are the key properties of N-methyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline?
N-methyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline has a molecular weight of 248.41 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline is sourced from PubChem (CID 43570390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).