3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine

C16H27N3O2 — CID 80788463

IUPAC3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cccc(N(C)C(C)CC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C16H27N3O2/c1-6-10-17-14-8-7-9-15(16(14)19(20)21)18(5)13(4)11-12(2)3/h7-9,12-13,17H,6,10-11H2,1-5H3
InChIKeyBDGBWMYSNCLMFB-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.29
Rot. Bonds8

About 3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine

3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine (PubChem CID 80788463) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
PubChem CID80788463
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cccc(N(C)C(C)CC(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C16H27N3O2/c1-6-10-17-14-8-7-9-15(16(14)19(20)21)18(5)13(4)11-12(2)3/h7-9,12-13,17H,6,10-11H2,1-5H3
InChIKeyBDGBWMYSNCLMFB-UHFFFAOYSA-N
XLogP4.29
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
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

3-N-methyl-3-N-(1-methylsulfanylbutan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 115988758
1-N-ethyl-3-N-methyl-2-nitro-3-N-pentan-2-ylbenzene-1,3-diamine
CID 80793409
3-N,3-N-diethyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80767484
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
2-[3-(ethylamino)-N-methyl-2-nitroanilino]propan-1-ol
CID 104557063
3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80818779
3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80775484
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80802709
3-(2-methylpropoxy)-2-nitro-N-propylaniline
CID 80859764
3-N-ethyl-2-nitro-1-N-propyl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80789477
2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine
CID 104767134
3-N-methyl-2-nitro-1-N-propyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 80774178

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine (CID 80788463) is 3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine is CCCNc1cccc(N(C)C(C)CC(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine?
The InChIKey is BDGBWMYSNCLMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-6-10-17-14-8-7-9-15(16(14)19(20)21)18(5)13(4)11-12(2)3/h7-9,12-13,17H,6,10-11H2,1-5H3.
What are the key properties of 3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine?
3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine has a molecular weight of 293.41 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 80788463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).