3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine

C14H14ClN3O3 — CID 107623575

IUPAC3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(Nc2ccc(Cl)c(OC)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H14ClN3O3/c1-16-11-4-3-5-12(14(11)18(19)20)17-9-6-7-10(15)13(8-9)21-2/h3-8,16-17H,1-2H3
InChIKeyFNCHBEDZPYKIDR-UHFFFAOYSA-N
MW307.74 g/mol
LogP4.04
Rot. Bonds5

About 3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine

3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine (PubChem CID 107623575) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
PubChem CID107623575
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(Nc2ccc(Cl)c(OC)c2)c1[N+](=O)[O-]
InChIInChI=1S/C14H14ClN3O3/c1-16-11-4-3-5-12(14(11)18(19)20)17-9-6-7-10(15)13(8-9)21-2/h3-8,16-17H,1-2H3
InChIKeyFNCHBEDZPYKIDR-UHFFFAOYSA-N
XLogP4.04
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(4-chloro-3-methoxyphenyl)-3-fluoro-2-nitroaniline
CID 107622617
3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80768624
1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80755397
3-N-(4-bromo-3-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80842400
3-chloro-N-(4-methoxyphenyl)-2-nitroaniline
CID 71609935
N-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline
CID 63549745
3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80802218
3-chloro-N-(4-chlorophenyl)-2-nitroaniline
CID 104838744
4-chloro-N-(3-fluoro-2-nitrophenyl)-2-methoxy-5-methylaniline
CID 63548373
3-chloro-N-(3-chlorophenyl)-2-nitroaniline
CID 113459239
1-N-methyl-2-nitro-3-N-(2,4,5-trifluorophenyl)benzene-1,3-diamine
CID 80803787
3-(2,3-dichlorophenoxy)-N-methyl-2-nitroaniline
CID 80881578

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine (CID 107623575) is 3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine is CNc1cccc(Nc2ccc(Cl)c(OC)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
The InChIKey is FNCHBEDZPYKIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-16-11-4-3-5-12(14(11)18(19)20)17-9-6-7-10(15)13(8-9)21-2/h3-8,16-17H,1-2H3.
What are the key properties of 3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine has a molecular weight of 307.74 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-chloro-3-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 107623575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).