2,6-di(heptan-4-yl)aniline;2,6-di(nonan-5-yl)aniline

C44H78N2 — CID 161487195

IUPAC2,6-di(heptan-4-yl)aniline;2,6-di(nonan-5-yl)aniline
SMILESCCCC(CCC)c1cccc(C(CCC)CCC)c1N.CCCCC(CCCC)c1cccc(C(CCCC)CCCC)c1N
InChIInChI=1S/C24H43N.C20H35N/c1-5-9-14-20(15-10-6-2)22-18-13-19-23(24(22)25)21(16-11-7-3)17-12-8-4;1-5-10-16(11-6-2)18-14-9-15-19(20(18)21)17(12-7-3)13-8-4/h13,18-21H,5-12,14-17,25H2,1-4H3;9,14-17H,5-8,10-13,21H2,1-4H3
InChIKeyWFCZGRLSVISANH-UHFFFAOYSA-N
MW635.12 g/mol
LogP14.83
Rot. Bonds24

About 2,6-di(heptan-4-yl)aniline;2,6-di(nonan-5-yl)aniline

2,6-di(heptan-4-yl)aniline;2,6-di(nonan-5-yl)aniline (PubChem CID 161487195) has the molecular formula C44H78N2 and a molecular weight of 635.12 g/mol. Its IUPAC name is 2,6-di(heptan-4-yl)aniline;2,6-di(nonan-5-yl)aniline.

Molecular Properties

Compound Name2,6-di(heptan-4-yl)aniline;2,6-di(nonan-5-yl)aniline
PubChem CID161487195
Molecular FormulaC44H78N2
Molecular Weight635.12 g/mol
Exact Mass634.62
IUPAC Name2,6-di(heptan-4-yl)aniline;2,6-di(nonan-5-yl)aniline
SMILESCCCC(CCC)c1cccc(C(CCC)CCC)c1N.CCCCC(CCCC)c1cccc(C(CCCC)CCCC)c1N
InChIInChI=1S/C24H43N.C20H35N/c1-5-9-14-20(15-10-6-2)22-18-13-19-23(24(22)25)21(16-11-7-3)17-12-8-4;1-5-10-16(11-6-2)18-14-9-15-19(20(18)21)17(12-7-3)13-8-4/h13,18-21H,5-12,14-17,25H2,1-4H3;9,14-17H,5-8,10-13,21H2,1-4H3
InChIKeyWFCZGRLSVISANH-UHFFFAOYSA-N
XLogP14.83
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.12
LogP ≤ 514.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2,6-di(heptan-4-yl)aniline;2,6-di(nonan-5-yl)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

1,2,3-tri(nonan-4-yl)benzene
CID 57102647
2-icosan-9-ylaniline
CID 22408958
1-ethenyl-2-octan-4-ylbenzene
CID 143490700
1-octacosan-4-ylnaphthalene
CID 54149804
3-naphthalen-1-ylheptan-1-amine
CID 142028314
1-decan-5-ylnaphthalene
CID 14029915
sodium 2-octan-4-ylbenzenesulfonate
CID 90257128
4-[(2-nonadecan-4-ylphenyl)methyl]aniline
CID 154511143
(3-octan-4-ylphenyl)methanamine
CID 142098371
2-octan-4-ylpyridin-3-amine
CID 134178133
(2-dodecan-4-ylphenyl)-trimethylazanium
CID 155776713
1-tetracosan-9-ylnaphthalene
CID 175897855

Frequently Asked Questions

What is the IUPAC name of 2,6-di(heptan-4-yl)aniline;2,6-di(nonan-5-yl)aniline?
The IUPAC name of 2,6-di(heptan-4-yl)aniline;2,6-di(nonan-5-yl)aniline (CID 161487195) is 2,6-di(heptan-4-yl)aniline;2,6-di(nonan-5-yl)aniline.
What is the SMILES notation for 2,6-di(heptan-4-yl)aniline;2,6-di(nonan-5-yl)aniline?
The canonical SMILES for 2,6-di(heptan-4-yl)aniline;2,6-di(nonan-5-yl)aniline is CCCC(CCC)c1cccc(C(CCC)CCC)c1N.CCCCC(CCCC)c1cccc(C(CCCC)CCCC)c1N.
What is the InChIKey of 2,6-di(heptan-4-yl)aniline;2,6-di(nonan-5-yl)aniline?
The InChIKey is WFCZGRLSVISANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N.C20H35N/c1-5-9-14-20(15-10-6-2)22-18-13-19-23(24(22)25)21(16-11-7-3)17-12-8-4;1-5-10-16(11-6-2)18-14-9-15-19(20(18)21)17(12-7-3)13-8-4/h13,18-21H,5-12,14-17,25H2,1-4H3;9,14-17H,5-8,10-13,21H2,1-4H3.
What are the key properties of 2,6-di(heptan-4-yl)aniline;2,6-di(nonan-5-yl)aniline?
2,6-di(heptan-4-yl)aniline;2,6-di(nonan-5-yl)aniline has a molecular weight of 635.12 g/mol, XLogP of 14.83, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(heptan-4-yl)aniline;2,6-di(nonan-5-yl)aniline is sourced from PubChem (CID 161487195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).