N,N-diheptyl-4-methylaniline

C21H37N — CID 20558578

IUPACN,N-diheptyl-4-methylaniline
SMILESCCCCCCCN(CCCCCCC)c1ccc(C)cc1
InChIInChI=1S/C21H37N/c1-4-6-8-10-12-18-22(19-13-11-9-7-5-2)21-16-14-20(3)15-17-21/h14-17H,4-13,18-19H2,1-3H3
InChIKeyGDLQHGLLUIWQAD-UHFFFAOYSA-N
MW303.53 g/mol
LogP6.74
Rot. Bonds13

About N,N-diheptyl-4-methylaniline

N,N-diheptyl-4-methylaniline (PubChem CID 20558578) has the molecular formula C21H37N and a molecular weight of 303.53 g/mol. Its IUPAC name is N,N-diheptyl-4-methylaniline.

Molecular Properties

Compound NameN,N-diheptyl-4-methylaniline
PubChem CID20558578
Molecular FormulaC21H37N
Molecular Weight303.53 g/mol
Exact Mass303.29
IUPAC NameN,N-diheptyl-4-methylaniline
SMILESCCCCCCCN(CCCCCCC)c1ccc(C)cc1
InChIInChI=1S/C21H37N/c1-4-6-8-10-12-18-22(19-13-11-9-7-5-2)21-16-14-20(3)15-17-21/h14-17H,4-13,18-19H2,1-3H3
InChIKeyGDLQHGLLUIWQAD-UHFFFAOYSA-N
XLogP6.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.53
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N,N-diheptyl-4-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

ethane;4-methyl-N,N-dipentylaniline
CID 144729542
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
4-fluoro-N,N-dioctylaniline
CID 91747748
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838
4-[nonyl(pentyl)amino]phenol
CID 174874757
N,N-di(nonyl)aniline
CID 22637953
N-heptyl-N-pentylaniline
CID 154378615
ethane;4-methyl-N,N-dipropylaniline
CID 143993396
4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786
4-N-nonyl-4-N-propylbenzene-1,4-diamine
CID 63532780
N,4-dibutyl-N-octylaniline
CID 175203597
N-[4-(dioctylamino)phenyl]-N-nitrosonitrous amide
CID 57256742

Frequently Asked Questions

What is the IUPAC name of N,N-diheptyl-4-methylaniline?
The IUPAC name of N,N-diheptyl-4-methylaniline (CID 20558578) is N,N-diheptyl-4-methylaniline.
What is the SMILES notation for N,N-diheptyl-4-methylaniline?
The canonical SMILES for N,N-diheptyl-4-methylaniline is CCCCCCCN(CCCCCCC)c1ccc(C)cc1.
What is the InChIKey of N,N-diheptyl-4-methylaniline?
The InChIKey is GDLQHGLLUIWQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N/c1-4-6-8-10-12-18-22(19-13-11-9-7-5-2)21-16-14-20(3)15-17-21/h14-17H,4-13,18-19H2,1-3H3.
What are the key properties of N,N-diheptyl-4-methylaniline?
N,N-diheptyl-4-methylaniline has a molecular weight of 303.53 g/mol, XLogP of 6.74, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diheptyl-4-methylaniline is sourced from PubChem (CID 20558578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).