3-N-cyclopropyl-3-N-(3-methylbutyl)-5-nitrobenzene-1,3-diamine

C14H21N3O2 — CID 80820379

IUPAC3-N-cyclopropyl-3-N-(3-methylbutyl)-5-nitrobenzene-1,3-diamine
SMILESCC(C)CCN(c1cc(N)cc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C14H21N3O2/c1-10(2)5-6-16(12-3-4-12)13-7-11(15)8-14(9-13)17(18)19/h7-10,12H,3-6,15H2,1-2H3
InChIKeyUVWXJEMAJHOCQR-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.19
Rot. Bonds6

About 3-N-cyclopropyl-3-N-(3-methylbutyl)-5-nitrobenzene-1,3-diamine

3-N-cyclopropyl-3-N-(3-methylbutyl)-5-nitrobenzene-1,3-diamine (PubChem CID 80820379) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-N-cyclopropyl-3-N-(3-methylbutyl)-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-cyclopropyl-3-N-(3-methylbutyl)-5-nitrobenzene-1,3-diamine
PubChem CID80820379
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-N-cyclopropyl-3-N-(3-methylbutyl)-5-nitrobenzene-1,3-diamine
SMILESCC(C)CCN(c1cc(N)cc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C14H21N3O2/c1-10(2)5-6-16(12-3-4-12)13-7-11(15)8-14(9-13)17(18)19/h7-10,12H,3-6,15H2,1-2H3
InChIKeyUVWXJEMAJHOCQR-UHFFFAOYSA-N
XLogP3.19
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.19
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

3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80782218
2-(3-amino-N-cyclohexyl-5-nitroanilino)ethanol
CID 80811348
5-N-cyclopentyl-5-N-(3-methylbutyl)pyridine-3,5-diamine
CID 104535325
N-butyl-N-cyclopropyl-3-fluoro-5-nitroaniline
CID 80751849
2-amino-N-cyclopropyl-N-(3-methylbutyl)-5-nitropyridine-3-carboxamide
CID 104593364
N-cyclopropyl-3-fluoro-N-(3-methylbutyl)-2-nitroaniline
CID 78991405
3-N-[4-(dimethylamino)butan-2-yl]-5-nitrobenzene-1,3-diamine
CID 80807015
1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964452
4-[(1R)-1-aminoethyl]-N-cyclopropyl-N-(3-methylbutyl)aniline
CID 78935157
4-[cyclopropyl(3-methylbutyl)amino]-2-methylbenzaldehyde
CID 78944541
2-[3-amino-N-(2,2-difluoroethyl)-5-nitroanilino]ethanol
CID 107495054
1-N-cyclopropyl-1-N-(3-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 78973880

Frequently Asked Questions

What is the IUPAC name of 3-N-cyclopropyl-3-N-(3-methylbutyl)-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-cyclopropyl-3-N-(3-methylbutyl)-5-nitrobenzene-1,3-diamine (CID 80820379) is 3-N-cyclopropyl-3-N-(3-methylbutyl)-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-cyclopropyl-3-N-(3-methylbutyl)-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-cyclopropyl-3-N-(3-methylbutyl)-5-nitrobenzene-1,3-diamine is CC(C)CCN(c1cc(N)cc([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of 3-N-cyclopropyl-3-N-(3-methylbutyl)-5-nitrobenzene-1,3-diamine?
The InChIKey is UVWXJEMAJHOCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10(2)5-6-16(12-3-4-12)13-7-11(15)8-14(9-13)17(18)19/h7-10,12H,3-6,15H2,1-2H3.
What are the key properties of 3-N-cyclopropyl-3-N-(3-methylbutyl)-5-nitrobenzene-1,3-diamine?
3-N-cyclopropyl-3-N-(3-methylbutyl)-5-nitrobenzene-1,3-diamine has a molecular weight of 263.34 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cyclopropyl-3-N-(3-methylbutyl)-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80820379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).