3-N,3-N-dimethyl-1-N-[1-(2-nitrophenyl)ethyl]benzene-1,3-diamine

C16H19N3O2 — CID 115376017

IUPAC3-N,3-N-dimethyl-1-N-[1-(2-nitrophenyl)ethyl]benzene-1,3-diamine
SMILESCC(Nc1cccc(N(C)C)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O2/c1-12(15-9-4-5-10-16(15)19(20)21)17-13-7-6-8-14(11-13)18(2)3/h4-12,17H,1-3H3
InChIKeyCYXUNEQWBRYKAQ-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.83
Rot. Bonds5

About 3-N,3-N-dimethyl-1-N-[1-(2-nitrophenyl)ethyl]benzene-1,3-diamine

3-N,3-N-dimethyl-1-N-[1-(2-nitrophenyl)ethyl]benzene-1,3-diamine (PubChem CID 115376017) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-N,3-N-dimethyl-1-N-[1-(2-nitrophenyl)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N-dimethyl-1-N-[1-(2-nitrophenyl)ethyl]benzene-1,3-diamine
PubChem CID115376017
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-N,3-N-dimethyl-1-N-[1-(2-nitrophenyl)ethyl]benzene-1,3-diamine
SMILESCC(Nc1cccc(N(C)C)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O2/c1-12(15-9-4-5-10-16(15)19(20)21)17-13-7-6-8-14(11-13)18(2)3/h4-12,17H,1-3H3
InChIKeyCYXUNEQWBRYKAQ-UHFFFAOYSA-N
XLogP3.83
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.83
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'}

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Related Compounds

2-hydroxy-N-[3-[[(1R)-1-(2-nitrophenyl)ethyl]amino]phenyl]acetamide
CID 97218877
N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
1-N-[1-(2,4-difluorophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376255
N-[1-(2-bromophenyl)ethyl]-3-nitroaniline
CID 43718031
1-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 82964058
1-methyl-N-[1-(2-nitrophenyl)ethyl]pyrazol-3-amine
CID 60808344
1-N-[1-(4-bromophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115375943
1-ethyl-N-[1-(2-nitrophenyl)ethyl]pyrazol-4-amine
CID 43543284
4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline
CID 79768073
2-fluoro-5-methyl-N-[1-(2-nitrophenyl)ethyl]aniline
CID 43147672
N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-nitroaniline
CID 60970463
3-N,3-N-dimethyl-1-N-[1-(5-methylfuran-2-yl)ethyl]benzene-1,3-diamine
CID 115376129

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-dimethyl-1-N-[1-(2-nitrophenyl)ethyl]benzene-1,3-diamine?
The IUPAC name of 3-N,3-N-dimethyl-1-N-[1-(2-nitrophenyl)ethyl]benzene-1,3-diamine (CID 115376017) is 3-N,3-N-dimethyl-1-N-[1-(2-nitrophenyl)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N,3-N-dimethyl-1-N-[1-(2-nitrophenyl)ethyl]benzene-1,3-diamine?
The canonical SMILES for 3-N,3-N-dimethyl-1-N-[1-(2-nitrophenyl)ethyl]benzene-1,3-diamine is CC(Nc1cccc(N(C)C)c1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-N,3-N-dimethyl-1-N-[1-(2-nitrophenyl)ethyl]benzene-1,3-diamine?
The InChIKey is CYXUNEQWBRYKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12(15-9-4-5-10-16(15)19(20)21)17-13-7-6-8-14(11-13)18(2)3/h4-12,17H,1-3H3.
What are the key properties of 3-N,3-N-dimethyl-1-N-[1-(2-nitrophenyl)ethyl]benzene-1,3-diamine?
3-N,3-N-dimethyl-1-N-[1-(2-nitrophenyl)ethyl]benzene-1,3-diamine has a molecular weight of 285.35 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-dimethyl-1-N-[1-(2-nitrophenyl)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 115376017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).