N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine

C10H11N3O4 — CID 66222839

IUPACN-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O4/c1-2-5-11-7-8-3-4-9(12(14)15)6-10(8)13(16)17/h2-4,6,11H,1,5,7H2
InChIKeyKBAAXBQKAOHWGD-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.78
Rot. Bonds6

About N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine

N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine (PubChem CID 66222839) has the molecular formula C10H11N3O4 and a molecular weight of 237.21 g/mol. Its IUPAC name is N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine
PubChem CID66222839
Molecular FormulaC10H11N3O4
Molecular Weight237.21 g/mol
Exact Mass237.07
IUPAC NameN-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine
SMILESC=CCNCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O4/c1-2-5-11-7-8-3-4-9(12(14)15)6-10(8)13(16)17/h2-4,6,11H,1,5,7H2
InChIKeyKBAAXBQKAOHWGD-UHFFFAOYSA-N
XLogP1.78
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

N-[(2,4-dinitrophenyl)methyl]hexan-1-amine
CID 66221782
1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66223273
1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 66221780
2-[(2,4-dinitrophenyl)methylamino]-N-ethylacetamide
CID 66221346
N-[(2,4-dinitrophenyl)methyl]-1-pyridin-3-ylmethanamine
CID 66222624
1-(2,4-dinitrophenyl)-N-(1,2,4-oxadiazol-3-ylmethyl)methanamine
CID 106398975
2-(2,4-dinitrophenyl)-N,N-bis(prop-2-enyl)acetamide
CID 4628427
3-[[(2,4-dinitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 107095590
1-(2,4-dinitrophenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107272008
4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline
CID 66221122
N-[(2,4-dinitrophenyl)methyl]butan-2-amine
CID 66223271
1-(2,4-dinitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82724203

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine (CID 66222839) is N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine is C=CCNCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine?
The InChIKey is KBAAXBQKAOHWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4/c1-2-5-11-7-8-3-4-9(12(14)15)6-10(8)13(16)17/h2-4,6,11H,1,5,7H2.
What are the key properties of N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine?
N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine has a molecular weight of 237.21 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 66222839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).