1-N-(3-nitrophenyl)butane-1,2-diamine

C10H15N3O2 — CID 63730793

IUPAC1-N-(3-nitrophenyl)butane-1,2-diamine
SMILESCCC(N)CNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O2/c1-2-8(11)7-12-9-4-3-5-10(6-9)13(14)15/h3-6,8,12H,2,7,11H2,1H3
InChIKeyPZJDOIKQZCAHKI-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.74
Rot. Bonds5

About 1-N-(3-nitrophenyl)butane-1,2-diamine

1-N-(3-nitrophenyl)butane-1,2-diamine (PubChem CID 63730793) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 1-N-(3-nitrophenyl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-nitrophenyl)butane-1,2-diamine
PubChem CID63730793
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name1-N-(3-nitrophenyl)butane-1,2-diamine
SMILESCCC(N)CNc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O2/c1-2-8(11)7-12-9-4-3-5-10(6-9)13(14)15/h3-6,8,12H,2,7,11H2,1H3
InChIKeyPZJDOIKQZCAHKI-UHFFFAOYSA-N
XLogP1.74
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.74
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

1-(3-nitroanilino)propan-2-ol
CID 43500225
3-methyl-2-[(3-nitroanilino)methyl]butanoic acid
CID 65226300
(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide
CID 61172453
1-(3-nitroanilino)propan-2-one
CID 141021170
1-N-(6-nitro-3-pyridinyl)butane-1,2-diamine
CID 63730786
1-(3-nitroanilino)-3-phenylpropan-2-ol
CID 166083166
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitroaniline
CID 62992142
N-(3-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43461669
N-butan-2-yl-3-(3-nitroanilino)propanamide
CID 54893739
2-amino-N-(3-nitrophenyl)pentanamide
CID 113223757
3-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
3-(3-nitroanilino)propanamide
CID 21238871

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-nitrophenyl)butane-1,2-diamine?
The IUPAC name of 1-N-(3-nitrophenyl)butane-1,2-diamine (CID 63730793) is 1-N-(3-nitrophenyl)butane-1,2-diamine.
What is the SMILES notation for 1-N-(3-nitrophenyl)butane-1,2-diamine?
The canonical SMILES for 1-N-(3-nitrophenyl)butane-1,2-diamine is CCC(N)CNc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-(3-nitrophenyl)butane-1,2-diamine?
The InChIKey is PZJDOIKQZCAHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-2-8(11)7-12-9-4-3-5-10(6-9)13(14)15/h3-6,8,12H,2,7,11H2,1H3.
What are the key properties of 1-N-(3-nitrophenyl)butane-1,2-diamine?
1-N-(3-nitrophenyl)butane-1,2-diamine has a molecular weight of 209.25 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-nitrophenyl)butane-1,2-diamine is sourced from PubChem (CID 63730793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).