1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine

C16H19N3O2 — CID 80799620

IUPAC1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NCCc2cccc(C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c1-12-4-3-5-13(8-12)6-7-18-15-9-14(17-2)10-16(11-15)19(20)21/h3-5,8-11,17-18H,6-7H2,1-2H3
InChIKeyRQLSFNBQOTWTEZ-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.60
Rot. Bonds6

About 1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine

1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine (PubChem CID 80799620) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine
PubChem CID80799620
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(NCCc2cccc(C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c1-12-4-3-5-13(8-12)6-7-18-15-9-14(17-2)10-16(11-15)19(20)21/h3-5,8-11,17-18H,6-7H2,1-2H3
InChIKeyRQLSFNBQOTWTEZ-UHFFFAOYSA-N
XLogP3.60
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.60
H-Bond Donors ≤ 52
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

1-N,3-N-dimethyl-3-N-[(3-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine
CID 80777313
3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 112649015
3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 54944922
3-N-[(3-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80773224
1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine
CID 62506976
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
N-[2-(3-methylphenyl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133400838
3-fluoro-5-nitro-N-(2-phenylethyl)aniline
CID 60877252
2-methyl-N-[2-(3-methylphenyl)ethyl]-3-nitroaniline
CID 63539672
3-N-[2-(dimethylamino)ethyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80770656
3-N-[(2-ethylphenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80827494
1-N-methyl-3-N-(4-methylpentyl)-5-nitrobenzene-1,3-diamine
CID 80831311

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine (CID 80799620) is 1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine is CNc1cc(NCCc2cccc(C)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine?
The InChIKey is RQLSFNBQOTWTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12-4-3-5-13(8-12)6-7-18-15-9-14(17-2)10-16(11-15)19(20)21/h3-5,8-11,17-18H,6-7H2,1-2H3.
What are the key properties of 1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine?
1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine has a molecular weight of 285.35 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80799620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).