1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine

C12H19N3O2 — CID 106749084

IUPAC1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine
SMILESCC(C)CCCNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H19N3O2/c1-9(2)4-3-7-14-10-5-6-12(15(16)17)11(13)8-10/h5-6,8-9,14H,3-4,7,13H2,1-2H3
InChIKeyOTPLEPAOVJPMBJ-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.03
Rot. Bonds6

About 1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine

1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine (PubChem CID 106749084) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine
PubChem CID106749084
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine
SMILESCC(C)CCCNc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H19N3O2/c1-9(2)4-3-7-14-10-5-6-12(15(16)17)11(13)8-10/h5-6,8-9,14H,3-4,7,13H2,1-2H3
InChIKeyOTPLEPAOVJPMBJ-UHFFFAOYSA-N
XLogP3.03
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

5-(4-methylpentylamino)-2-nitrobenzonitrile
CID 115500200
1-N-[2-[methyl(propan-2-yl)amino]ethyl]-4-nitrobenzene-1,3-diamine
CID 106749260
4-(3-amino-4-nitroanilino)butanoate
CID 5276888
3-(3-amino-4-nitroanilino)butan-1-ol
CID 106749525
2-methyl-4-N-(4-methylpentyl)benzene-1,4-diamine
CID 63004629
4-nitro-1-N-pent-4-yn-2-ylbenzene-1,3-diamine
CID 106749601
4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
CID 106749229
4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine
CID 106749442
1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine
CID 106749181
1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine
CID 106749572
1-N-(4-methylpentyl)-4-nitrobenzene-1,2-diamine
CID 63003028
3-[2-(3-amino-4-nitroanilino)ethyl]-1,1-dimethylurea
CID 106749520

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine (CID 106749084) is 1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine is CC(C)CCCNc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine?
The InChIKey is OTPLEPAOVJPMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9(2)4-3-7-14-10-5-6-12(15(16)17)11(13)8-10/h5-6,8-9,14H,3-4,7,13H2,1-2H3.
What are the key properties of 1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine?
1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine has a molecular weight of 237.30 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).