3-N-(3-hydrazinyl-2-nitrophenyl)-1-N,1-N-dimethylbutane-1,3-diamine

C12H21N5O2 — CID 80904449

IUPAC3-N-(3-hydrazinyl-2-nitrophenyl)-1-N,1-N-dimethylbutane-1,3-diamine
SMILESCC(CCN(C)C)Nc1cccc(NN)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O2/c1-9(7-8-16(2)3)14-10-5-4-6-11(15-13)12(10)17(18)19/h4-6,9,14-15H,7-8,13H2,1-3H3
InChIKeyBWTVWICAIGYLEL-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.63
Rot. Bonds7

About 3-N-(3-hydrazinyl-2-nitrophenyl)-1-N,1-N-dimethylbutane-1,3-diamine

3-N-(3-hydrazinyl-2-nitrophenyl)-1-N,1-N-dimethylbutane-1,3-diamine (PubChem CID 80904449) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-N-(3-hydrazinyl-2-nitrophenyl)-1-N,1-N-dimethylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-hydrazinyl-2-nitrophenyl)-1-N,1-N-dimethylbutane-1,3-diamine
PubChem CID80904449
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC Name3-N-(3-hydrazinyl-2-nitrophenyl)-1-N,1-N-dimethylbutane-1,3-diamine
SMILESCC(CCN(C)C)Nc1cccc(NN)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O2/c1-9(7-8-16(2)3)14-10-5-4-6-11(15-13)12(10)17(18)19/h4-6,9,14-15H,7-8,13H2,1-3H3
InChIKeyBWTVWICAIGYLEL-UHFFFAOYSA-N
XLogP1.63
TPSA96.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

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CID 80897164
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CID 113227932
1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine
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3-hydrazinyl-N-(3-methylbutyl)-2-nitroaniline
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methyl 2-(3-hydrazinyl-2-nitroanilino)propanoate
CID 80897344
N-(1-cyclopropylethyl)-3-hydrazinyl-2-nitroaniline
CID 80906458
N-(3-hydrazinyl-2-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
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3-hydrazinyl-N-(1-imidazol-1-ylpropan-2-yl)-2-nitroaniline
CID 80896955
3-hydrazinyl-N-(4-methylpentyl)-2-nitroaniline
CID 80914228
3-hydrazinyl-N-(5-methylhexyl)-2-nitroaniline
CID 115327795
1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine
CID 62589216
3-(3-hydrazinyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 106163685

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-hydrazinyl-2-nitrophenyl)-1-N,1-N-dimethylbutane-1,3-diamine?
The IUPAC name of 3-N-(3-hydrazinyl-2-nitrophenyl)-1-N,1-N-dimethylbutane-1,3-diamine (CID 80904449) is 3-N-(3-hydrazinyl-2-nitrophenyl)-1-N,1-N-dimethylbutane-1,3-diamine.
What is the SMILES notation for 3-N-(3-hydrazinyl-2-nitrophenyl)-1-N,1-N-dimethylbutane-1,3-diamine?
The canonical SMILES for 3-N-(3-hydrazinyl-2-nitrophenyl)-1-N,1-N-dimethylbutane-1,3-diamine is CC(CCN(C)C)Nc1cccc(NN)c1[N+](=O)[O-].
What is the InChIKey of 3-N-(3-hydrazinyl-2-nitrophenyl)-1-N,1-N-dimethylbutane-1,3-diamine?
The InChIKey is BWTVWICAIGYLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c1-9(7-8-16(2)3)14-10-5-4-6-11(15-13)12(10)17(18)19/h4-6,9,14-15H,7-8,13H2,1-3H3.
What are the key properties of 3-N-(3-hydrazinyl-2-nitrophenyl)-1-N,1-N-dimethylbutane-1,3-diamine?
3-N-(3-hydrazinyl-2-nitrophenyl)-1-N,1-N-dimethylbutane-1,3-diamine has a molecular weight of 267.33 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-hydrazinyl-2-nitrophenyl)-1-N,1-N-dimethylbutane-1,3-diamine is sourced from PubChem (CID 80904449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).