N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine

C22H38N2O2 — CID 12923057

IUPACN-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
SMILESCCCCCCN(CCCCCC)CCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H38N2O2/c1-3-5-7-10-18-23(19-11-8-6-4-2)20-12-9-13-21-14-16-22(17-15-21)24(25)26/h14-17H,3-13,18-20H2,1-2H3
InChIKeyAECNGGJMOHKZCY-UHFFFAOYSA-N
MW362.56 g/mol
LogP6.38
Rot. Bonds16

About N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine

N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine (PubChem CID 12923057) has the molecular formula C22H38N2O2 and a molecular weight of 362.56 g/mol. Its IUPAC name is N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine.

Molecular Properties

Compound NameN-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
PubChem CID12923057
Molecular FormulaC22H38N2O2
Molecular Weight362.56 g/mol
Exact Mass362.29
IUPAC NameN-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
SMILESCCCCCCN(CCCCCC)CCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H38N2O2/c1-3-5-7-10-18-23(19-11-8-6-4-2)20-12-9-13-21-14-16-22(17-15-21)24(25)26/h14-17H,3-13,18-20H2,1-2H3
InChIKeyAECNGGJMOHKZCY-UHFFFAOYSA-N
XLogP6.38
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine 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

bis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid
CID 173432190
N-methyl-N-[4-(4-nitrophenyl)butyl]heptan-1-amine;oxalic acid
CID 173432906
N-ethyl-3-(4-nitrophenyl)-N-propylpropan-1-amine
CID 68519226
N,N-diethyl-4-(4-nitrophenyl)butan-1-amine;oxalic acid
CID 173432870
N-[4-(4-nitrophenyl)butyl]pentan-1-amine;hydrochloride
CID 173432321
1-[(4-nitrophenyl)methyl]-4-octylpyridin-1-ium
CID 23338495
ethane;1-nitro-4-propylbenzene
CID 123575523
2,3-dihydroxybutanedioic acid;N-methyl-N-[4-(4-nitrophenyl)butyl]pentan-1-amine
CID 173432931
N,N-dihexyl-12-phenyldodecan-1-amine
CID 158185325
N-octyl-N-(5-phenylpentyl)octan-1-amine
CID 175488392
N-hexyl-N-methyl-4-nitroaniline
CID 10799823
1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 59899422

Frequently Asked Questions

What is the IUPAC name of N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine?
The IUPAC name of N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine (CID 12923057) is N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine.
What is the SMILES notation for N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine?
The canonical SMILES for N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine is CCCCCCN(CCCCCC)CCCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine?
The InChIKey is AECNGGJMOHKZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O2/c1-3-5-7-10-18-23(19-11-8-6-4-2)20-12-9-13-21-14-16-22(17-15-21)24(25)26/h14-17H,3-13,18-20H2,1-2H3.
What are the key properties of N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine?
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine has a molecular weight of 362.56 g/mol, XLogP of 6.38, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine is sourced from PubChem (CID 12923057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).