N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine

C14H23N3O2 — CID 43461669

IUPACN-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1cccc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C14H23N3O2/c1-11(2)16(12(3)4)9-8-15-13-6-5-7-14(10-13)17(18)19/h5-7,10-12,15H,8-9H2,1-4H3
InChIKeyKEWXEWWISLTBEN-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.13
Rot. Bonds7

About N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 43461669) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID43461669
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC NameN-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNc1cccc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C14H23N3O2/c1-11(2)16(12(3)4)9-8-15-13-6-5-7-14(10-13)17(18)19/h5-7,10-12,15H,8-9H2,1-4H3
InChIKeyKEWXEWWISLTBEN-UHFFFAOYSA-N
XLogP3.13
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine 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-(3-nitroanilino)propan-2-ol
CID 43500225
N-[2-(3-nitrophenyl)ethyl]-N-propan-2-ylpropan-2-amine
CID 54270928
3-(3-nitroanilino)propanal
CID 174734242
3-(3-nitroanilino)propan-1-ol
CID 13409919
3-(3-nitroanilino)propanoic acid
CID 3428930
N-butan-2-yl-3-(3-nitroanilino)propanamide
CID 54893739
3-(3-nitroanilino)propanamide
CID 21238871
N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 78918366
N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 102604988
N-(3-nitrophenyl)propane-2-sulfonamide
CID 62998710
1-(3-nitroanilino)propan-2-one
CID 141021170
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248102

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 43461669) is N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine is CC(C)N(CCNc1cccc([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is KEWXEWWISLTBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-11(2)16(12(3)4)9-8-15-13-6-5-7-14(10-13)17(18)19/h5-7,10-12,15H,8-9H2,1-4H3.
What are the key properties of N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 265.36 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 43461669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).