3-N-[(2-chlorophenyl)methyl]-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine

C15H16ClN3O2 — CID 80777284

IUPAC3-N-[(2-chlorophenyl)methyl]-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(N(C)Cc2ccccc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H16ClN3O2/c1-17-12-7-13(9-14(8-12)19(20)21)18(2)10-11-5-3-4-6-15(11)16/h3-9,17H,10H2,1-2H3
InChIKeySVHBTEFMIHSCPY-UHFFFAOYSA-N
MW305.77 g/mol
LogP3.93
Rot. Bonds5

About 3-N-[(2-chlorophenyl)methyl]-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine

3-N-[(2-chlorophenyl)methyl]-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine (PubChem CID 80777284) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is 3-N-[(2-chlorophenyl)methyl]-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(2-chlorophenyl)methyl]-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
PubChem CID80777284
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name3-N-[(2-chlorophenyl)methyl]-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(N(C)Cc2ccccc2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H16ClN3O2/c1-17-12-7-13(9-14(8-12)19(20)21)18(2)10-11-5-3-4-6-15(11)16/h3-9,17H,10H2,1-2H3
InChIKeySVHBTEFMIHSCPY-UHFFFAOYSA-N
XLogP3.93
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 53.93
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

3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline
CID 103291571
1-N,3-N-dimethyl-3-N-[(3-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine
CID 80777313
1-[(2-chlorophenyl)methyl]-1-methyl-3-(3-nitrophenyl)urea
CID 27868402
1-N,3-N-dimethyl-5-nitro-3-N-pentylbenzene-1,3-diamine
CID 80784506
3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine
CID 80794115
2-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-nitroaniline
CID 62209688
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80827494
3-N-butan-2-yl-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80776508
N-[(2-chlorophenyl)methyl]-N,3-dimethyl-4-(methylaminomethyl)aniline
CID 62135377
3-hydrazinyl-N-methyl-5-nitro-N-(pyridin-3-ylmethyl)aniline
CID 80905726
N-[(2-chlorophenyl)methyl]-3-hydrazinyl-5-nitroaniline
CID 80932130

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-chlorophenyl)methyl]-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[(2-chlorophenyl)methyl]-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine (CID 80777284) is 3-N-[(2-chlorophenyl)methyl]-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(2-chlorophenyl)methyl]-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[(2-chlorophenyl)methyl]-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine is CNc1cc(N(C)Cc2ccccc2Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-[(2-chlorophenyl)methyl]-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine?
The InChIKey is SVHBTEFMIHSCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-17-12-7-13(9-14(8-12)19(20)21)18(2)10-11-5-3-4-6-15(11)16/h3-9,17H,10H2,1-2H3.
What are the key properties of 3-N-[(2-chlorophenyl)methyl]-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine?
3-N-[(2-chlorophenyl)methyl]-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine has a molecular weight of 305.77 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-chlorophenyl)methyl]-1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80777284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).