3-N-[1-(2-chlorophenyl)ethyl]-3-N-methyl-2-nitrobenzene-1,3-diamine

C15H16ClN3O2 — CID 80808517

IUPAC3-N-[1-(2-chlorophenyl)ethyl]-3-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCC(c1ccccc1Cl)N(C)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C15H16ClN3O2/c1-10(11-6-3-4-7-12(11)16)18(2)14-9-5-8-13(17)15(14)19(20)21/h3-10H,17H2,1-2H3
InChIKeyPVCGODHRSSLPBL-UHFFFAOYSA-N
MW305.77 g/mol
LogP4.03
Rot. Bonds4

About 3-N-[1-(2-chlorophenyl)ethyl]-3-N-methyl-2-nitrobenzene-1,3-diamine

3-N-[1-(2-chlorophenyl)ethyl]-3-N-methyl-2-nitrobenzene-1,3-diamine (PubChem CID 80808517) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is 3-N-[1-(2-chlorophenyl)ethyl]-3-N-methyl-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[1-(2-chlorophenyl)ethyl]-3-N-methyl-2-nitrobenzene-1,3-diamine
PubChem CID80808517
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name3-N-[1-(2-chlorophenyl)ethyl]-3-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCC(c1ccccc1Cl)N(C)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C15H16ClN3O2/c1-10(11-6-3-4-7-12(11)16)18(2)14-9-5-8-13(17)15(14)19(20)21/h3-10H,17H2,1-2H3
InChIKeyPVCGODHRSSLPBL-UHFFFAOYSA-N
XLogP4.03
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-N-[1-(2-chlorophenyl)ethyl]-1-N-methylbenzene-1,2-diamine
CID 55141046
2-N-[1-(2-chlorophenyl)ethyl]-2-N,3-dimethylbenzene-1,2-diamine
CID 115550478
2-(2-aminoethyl)-3-chloro-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline
CID 63783609
(1S)-1-[2-[1-(2-chlorophenyl)ethyl-methylamino]phenyl]ethanol
CID 63371731
3-chloro-N-cyclopropyl-N-methyl-2-nitroaniline
CID 104838791
2-chloro-6-[1-(2-chlorophenyl)ethyl-methylamino]benzonitrile
CID 63510170
3-N-ethyl-3-N-(2-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80754221
2-(3-amino-N-methyl-2-nitroanilino)ethanol
CID 80771722
1-chloro-2-(1-nitroethyl)benzene
CID 21252639
3-N-(3,5-dimethylphenyl)-3-N-methyl-2-nitrobenzene-1,3-diamine
CID 80817426
5-amino-2-[1-(2-chlorophenyl)ethyl-methylamino]benzonitrile
CID 62978272
2-[1-(2-chlorophenyl)ethyl-methylamino]-5-methylbenzenecarboximidamide
CID 107930491

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(2-chlorophenyl)ethyl]-3-N-methyl-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[1-(2-chlorophenyl)ethyl]-3-N-methyl-2-nitrobenzene-1,3-diamine (CID 80808517) is 3-N-[1-(2-chlorophenyl)ethyl]-3-N-methyl-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[1-(2-chlorophenyl)ethyl]-3-N-methyl-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[1-(2-chlorophenyl)ethyl]-3-N-methyl-2-nitrobenzene-1,3-diamine is CC(c1ccccc1Cl)N(C)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-N-[1-(2-chlorophenyl)ethyl]-3-N-methyl-2-nitrobenzene-1,3-diamine?
The InChIKey is PVCGODHRSSLPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-10(11-6-3-4-7-12(11)16)18(2)14-9-5-8-13(17)15(14)19(20)21/h3-10H,17H2,1-2H3.
What are the key properties of 3-N-[1-(2-chlorophenyl)ethyl]-3-N-methyl-2-nitrobenzene-1,3-diamine?
3-N-[1-(2-chlorophenyl)ethyl]-3-N-methyl-2-nitrobenzene-1,3-diamine has a molecular weight of 305.77 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(2-chlorophenyl)ethyl]-3-N-methyl-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80808517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).