N-tert-butyl-N-ethyl-1-(3-nitrophenyl)ethane-1,2-diamine

C14H23N3O2 — CID 82042718

IUPACN-tert-butyl-N-ethyl-1-(3-nitrophenyl)ethane-1,2-diamine
SMILESCCN(C(CN)c1cccc([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C14H23N3O2/c1-5-16(14(2,3)4)13(10-15)11-7-6-8-12(9-11)17(18)19/h6-9,13H,5,10,15H2,1-4H3
InChIKeyKDHJONISFHLTGT-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.71
Rot. Bonds5

About N-tert-butyl-N-ethyl-1-(3-nitrophenyl)ethane-1,2-diamine

N-tert-butyl-N-ethyl-1-(3-nitrophenyl)ethane-1,2-diamine (PubChem CID 82042718) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is N-tert-butyl-N-ethyl-1-(3-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-tert-butyl-N-ethyl-1-(3-nitrophenyl)ethane-1,2-diamine
PubChem CID82042718
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC NameN-tert-butyl-N-ethyl-1-(3-nitrophenyl)ethane-1,2-diamine
SMILESCCN(C(CN)c1cccc([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C14H23N3O2/c1-5-16(14(2,3)4)13(10-15)11-7-6-8-12(9-11)17(18)19/h6-9,13H,5,10,15H2,1-4H3
InChIKeyKDHJONISFHLTGT-UHFFFAOYSA-N
XLogP2.71
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.71
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-tert-butyl-N-ethyl-1-(3-nitrophenyl)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-nitrophenyl)-N,N-dipropylethane-1,2-diamine
CID 82042716
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 81493189
1-(3-nitrophenyl)butan-1-amine
CID 43200371
2,4,4-trimethyl-N-[1-(3-nitrophenyl)propyl]pentan-2-amine
CID 43731162
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
N'-ethyl-N'-methyl-N-[1-(3-nitrophenyl)propyl]ethane-1,2-diamine
CID 62635178
2,4,4-trimethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine
CID 43731079
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
2-(4-ethylpiperazin-1-yl)-2-(3-nitrophenyl)ethanamine
CID 82043498
2-methyl-1-(3-nitrophenyl)pentan-1-amine
CID 107886414

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-ethyl-1-(3-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N-tert-butyl-N-ethyl-1-(3-nitrophenyl)ethane-1,2-diamine (CID 82042718) is N-tert-butyl-N-ethyl-1-(3-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-tert-butyl-N-ethyl-1-(3-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N-tert-butyl-N-ethyl-1-(3-nitrophenyl)ethane-1,2-diamine is CCN(C(CN)c1cccc([N+](=O)[O-])c1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-ethyl-1-(3-nitrophenyl)ethane-1,2-diamine?
The InChIKey is KDHJONISFHLTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-5-16(14(2,3)4)13(10-15)11-7-6-8-12(9-11)17(18)19/h6-9,13H,5,10,15H2,1-4H3.
What are the key properties of N-tert-butyl-N-ethyl-1-(3-nitrophenyl)ethane-1,2-diamine?
N-tert-butyl-N-ethyl-1-(3-nitrophenyl)ethane-1,2-diamine has a molecular weight of 265.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-ethyl-1-(3-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 82042718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).