2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine

C10H15N3O2 — CID 103389797

IUPAC2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine
SMILESCC(CN)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O2/c1-8(6-11)12-7-9-3-2-4-10(5-9)13(14)15/h2-5,8,12H,6-7,11H2,1H3
InChIKeyHVQBORUZYIHZOB-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.03
Rot. Bonds5

About 2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine

2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine (PubChem CID 103389797) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine
PubChem CID103389797
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine
SMILESCC(CN)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O2/c1-8(6-11)12-7-9-3-2-4-10(5-9)13(14)15/h2-5,8,12H,6-7,11H2,1H3
InChIKeyHVQBORUZYIHZOB-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
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

(2S)-1-methoxy-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 872134
1-methylsulfanyl-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 115639772
N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 43179524
1-ethylsulfanyl-N-[(3-nitrophenyl)methyl]propan-2-amine
CID 115660699
3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 61463702
N'-[(3-nitrophenyl)methyl]-2-propan-2-ylpropane-1,3-diamine
CID 107442158
N-methyl-2-[(3-nitrophenyl)methylamino]propanamide
CID 61057620
N-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide
CID 120505135
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
(2S)-3,3-dimethyl-2-[(3-nitrophenyl)methylamino]butanamide
CID 71983342
2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine
CID 66217864
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine?
The IUPAC name of 2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine (CID 103389797) is 2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine.
What is the SMILES notation for 2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine?
The canonical SMILES for 2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine is CC(CN)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine?
The InChIKey is HVQBORUZYIHZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-8(6-11)12-7-9-3-2-4-10(5-9)13(14)15/h2-5,8,12H,6-7,11H2,1H3.
What are the key properties of 2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine?
2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine has a molecular weight of 209.25 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine is sourced from PubChem (CID 103389797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).