3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine

C16H27N3O2 — CID 80827036

IUPAC3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cccc(NC(CC)(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C16H27N3O2/c1-5-12-17-13-10-9-11-14(15(13)19(20)21)18-16(6-2,7-3)8-4/h9-11,17-18H,5-8,12H2,1-4H3
InChIKeyBKFHKTGMQYHCHR-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.80
Rot. Bonds9

About 3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine

3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine (PubChem CID 80827036) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
PubChem CID80827036
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cccc(NC(CC)(CC)CC)c1[N+](=O)[O-]
InChIInChI=1S/C16H27N3O2/c1-5-12-17-13-10-9-11-14(15(13)19(20)21)18-16(6-2,7-3)8-4/h9-11,17-18H,5-8,12H2,1-4H3
InChIKeyBKFHKTGMQYHCHR-UHFFFAOYSA-N
XLogP4.80
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.80
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

2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80791907
2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine
CID 104767134
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-N,3-N-diethyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80767484
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80802709
3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide
CID 80793350
3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80818779
3-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80821225
3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80768379
2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine
CID 82000112
3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol
CID 80842998

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine (CID 80827036) is 3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine is CCCNc1cccc(NC(CC)(CC)CC)c1[N+](=O)[O-].
What is the InChIKey of 3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine?
The InChIKey is BKFHKTGMQYHCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-5-12-17-13-10-9-11-14(15(13)19(20)21)18-16(6-2,7-3)8-4/h9-11,17-18H,5-8,12H2,1-4H3.
What are the key properties of 3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine?
3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine has a molecular weight of 293.41 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 80827036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).