3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine

C15H26N4O2 — CID 80802709

IUPAC3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cccc(NCCN(C)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H26N4O2/c1-5-9-16-13-7-6-8-14(15(13)19(20)21)17-10-11-18(4)12(2)3/h6-8,12,16-17H,5,9-11H2,1-4H3
InChIKeyUVWREWPRBNRIJM-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.17
Rot. Bonds9

About 3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine

3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine (PubChem CID 80802709) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine
PubChem CID80802709
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine
SMILESCCCNc1cccc(NCCN(C)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H26N4O2/c1-5-9-16-13-7-6-8-14(15(13)19(20)21)17-10-11-18(4)12(2)3/h6-8,12,16-17H,5,9-11H2,1-4H3
InChIKeyUVWREWPRBNRIJM-UHFFFAOYSA-N
XLogP3.17
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine
CID 80796438
N-(3-hydrazinyl-2-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 80899786
2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine
CID 104767134
3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80791907
3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide
CID 80793350
3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80788463
3-(2-methylpropoxy)-2-nitro-N-propylaniline
CID 80859764
N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 102604988
3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80827036
3-N,3-N-diethyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80767484
3-N-[2-[di(propan-2-yl)amino]ethyl]-2-nitrobenzene-1,3-diamine
CID 80770797

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine?
The IUPAC name of 3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine (CID 80802709) is 3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine is CCCNc1cccc(NCCN(C)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine?
The InChIKey is UVWREWPRBNRIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-5-9-16-13-7-6-8-14(15(13)19(20)21)17-10-11-18(4)12(2)3/h6-8,12,16-17H,5,9-11H2,1-4H3.
What are the key properties of 3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine?
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine has a molecular weight of 294.40 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine is sourced from PubChem (CID 80802709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).