3-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine

C16H25N3O2 — CID 80821225

IUPAC3-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cccc(NC(C)C2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-3-11-17-14-9-6-10-15(16(14)19(20)21)18-12(2)13-7-4-5-8-13/h6,9-10,12-13,17-18H,3-5,7-8,11H2,1-2H3
InChIKeyMVUAYVQBZQNGDU-UHFFFAOYSA-N
MW291.40 g/mol
LogP4.41
Rot. Bonds7

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

3-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine (PubChem CID 80821225) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 3-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
PubChem CID80821225
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name3-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cccc(NC(C)C2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O2/c1-3-11-17-14-9-6-10-15(16(14)19(20)21)18-12(2)13-7-4-5-8-13/h6,9-10,12-13,17-18H,3-5,7-8,11H2,1-2H3
InChIKeyMVUAYVQBZQNGDU-UHFFFAOYSA-N
XLogP4.41
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 54.41
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
4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80820740
N-(1-cyclopropylethyl)-3-hydrazinyl-2-nitroaniline
CID 80906458
3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80775484
3-cyclohexylsulfanyl-2-nitro-N-propylaniline
CID 80885473
2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine
CID 104767134
3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80827036
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80802709
3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80791907
3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80788463
3-(3-methylcyclohexyl)sulfanyl-2-nitro-N-propylaniline
CID 80888408
3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80784463

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine (CID 80821225) is 3-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine is CCCNc1cccc(NC(C)C2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine?
The InChIKey is MVUAYVQBZQNGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-11-17-14-9-6-10-15(16(14)19(20)21)18-12(2)13-7-4-5-8-13/h6,9-10,12-13,17-18H,3-5,7-8,11H2,1-2H3.
What are the key properties of 3-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine?
3-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine has a molecular weight of 291.40 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 80821225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).