3-chloro-2-N,2-N-dimethyl-1-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine

C15H16ClN3O2 — CID 43739674

IUPAC3-chloro-2-N,2-N-dimethyl-1-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine
SMILESCN(C)c1c(Cl)cccc1NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16ClN3O2/c1-18(2)15-13(16)4-3-5-14(15)17-10-11-6-8-12(9-7-11)19(20)21/h3-9,17H,10H2,1-2H3
InChIKeyBNYUBTIFWAVFJN-UHFFFAOYSA-N
MW305.77 g/mol
LogP3.93
Rot. Bonds5

About 3-chloro-2-N,2-N-dimethyl-1-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine

3-chloro-2-N,2-N-dimethyl-1-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine (PubChem CID 43739674) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is 3-chloro-2-N,2-N-dimethyl-1-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-2-N,2-N-dimethyl-1-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine
PubChem CID43739674
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Name3-chloro-2-N,2-N-dimethyl-1-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine
SMILESCN(C)c1c(Cl)cccc1NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H16ClN3O2/c1-18(2)15-13(16)4-3-5-14(15)17-10-11-6-8-12(9-7-11)19(20)21/h3-9,17H,10H2,1-2H3
InChIKeyBNYUBTIFWAVFJN-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-chloro-2-N,2-N-dimethyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
CID 43739721
2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline
CID 103478097
3-chloro-2-N,2-N-dimethyl-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 43739761
3-chloro-1-N-[(4-ethoxyphenyl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 43739717
3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126121846
2-[(dimethylamino)methyl]-N-[(4-nitrophenyl)methyl]aniline
CID 43750052
N-[3-chloro-2-(dimethylamino)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46458024
3-chloro-2-N,2-N-dimethyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 43739755
3-chloro-1-N-[(3-chloro-4-methoxyphenyl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 65021658
2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 107803143
2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline
CID 43718825
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N,2-N-dimethyl-1-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 3-chloro-2-N,2-N-dimethyl-1-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine (CID 43739674) is 3-chloro-2-N,2-N-dimethyl-1-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-2-N,2-N-dimethyl-1-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 3-chloro-2-N,2-N-dimethyl-1-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine is CN(C)c1c(Cl)cccc1NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-chloro-2-N,2-N-dimethyl-1-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine?
The InChIKey is BNYUBTIFWAVFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-18(2)15-13(16)4-3-5-14(15)17-10-11-6-8-12(9-7-11)19(20)21/h3-9,17H,10H2,1-2H3.
What are the key properties of 3-chloro-2-N,2-N-dimethyl-1-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine?
3-chloro-2-N,2-N-dimethyl-1-N-[(4-nitrophenyl)methyl]benzene-1,2-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-chloro-2-N,2-N-dimethyl-1-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 43739674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).