1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine

C14H14ClN3O2 — CID 106751500

IUPAC1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
SMILESCN(Cc1cccc(Cl)c1)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C14H14ClN3O2/c1-17(9-10-3-2-4-11(15)7-10)12-5-6-14(18(19)20)13(16)8-12/h2-8H,9,16H2,1H3
InChIKeyPISDBXNGHMPWJW-UHFFFAOYSA-N
MW291.74 g/mol
LogP3.47
Rot. Bonds4

About 1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine

1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine (PubChem CID 106751500) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
PubChem CID106751500
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
SMILESCN(Cc1cccc(Cl)c1)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C14H14ClN3O2/c1-17(9-10-3-2-4-11(15)7-10)12-5-6-14(18(19)20)13(16)8-12/h2-8H,9,16H2,1H3
InChIKeyPISDBXNGHMPWJW-UHFFFAOYSA-N
XLogP3.47
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 53.47
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

1-N-methyl-4-nitro-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine
CID 106751455
1-[2-amino-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanone
CID 104528496
4-N-[(3-chlorophenyl)methyl]-4-N-methylbenzene-1,4-diamine
CID 28895019
4-(aminomethyl)-N-[(3-chlorophenyl)methyl]-N-methylaniline
CID 61413469
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-chlorophenyl)-N-methylmethanamine
CID 115557639
1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine
CID 106751418
N-[[3-(dimethylamino)phenyl]methyl]-3-methoxy-N-methyl-4-nitroaniline
CID 133385941
1-[5-[(3-chlorophenyl)methyl-methylamino]-4-nitrothiophen-2-yl]ethanol
CID 115964392
4-[(1S)-1-aminoethyl]-N-[(3-chlorophenyl)methyl]-N-methylaniline
CID 78934700
N-[(3-chlorophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 27795202
1-N-[1-(4-chlorophenyl)ethyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106751680
2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948291

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine (CID 106751500) is 1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine is CN(Cc1cccc(Cl)c1)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine?
The InChIKey is PISDBXNGHMPWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-17(9-10-3-2-4-11(15)7-10)12-5-6-14(18(19)20)13(16)8-12/h2-8H,9,16H2,1H3.
What are the key properties of 1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine?
1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine has a molecular weight of 291.74 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106751500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).