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

C13H19N3O4 — CID 66221782

IUPACN-[(2,4-dinitrophenyl)methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-2-3-4-5-8-14-10-11-6-7-12(15(17)18)9-13(11)16(19)20/h6-7,9,14H,2-5,8,10H2,1H3
InChIKeyPXVSMCQVURBXSX-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.17
Rot. Bonds9

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

N-[(2,4-dinitrophenyl)methyl]hexan-1-amine (PubChem CID 66221782) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-[(2,4-dinitrophenyl)methyl]hexan-1-amine.

Molecular Properties

Compound NameN-[(2,4-dinitrophenyl)methyl]hexan-1-amine
PubChem CID66221782
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC NameN-[(2,4-dinitrophenyl)methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-2-3-4-5-8-14-10-11-6-7-12(15(17)18)9-13(11)16(19)20/h6-7,9,14H,2-5,8,10H2,1H3
InChIKeyPXVSMCQVURBXSX-UHFFFAOYSA-N
XLogP3.17
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-nitrophenyl)methyl]nonan-1-amine
CID 60669264
N-[(5-chloro-2-nitrophenyl)methyl]hexan-1-amine
CID 78998811
N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine
CID 66222839
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-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
N-[(2,4-dinitrophenyl)methyl]pentan-2-amine
CID 66223912
N-[(2,4-dinitrophenyl)methyl]butan-2-amine
CID 66223271
N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
CID 43222797
N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine
CID 107815056
N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine
CID 66223705
2-methyl-5-nitro-N-octylaniline
CID 43718449

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dinitrophenyl)methyl]hexan-1-amine?
The IUPAC name of N-[(2,4-dinitrophenyl)methyl]hexan-1-amine (CID 66221782) is N-[(2,4-dinitrophenyl)methyl]hexan-1-amine.
What is the SMILES notation for N-[(2,4-dinitrophenyl)methyl]hexan-1-amine?
The canonical SMILES for N-[(2,4-dinitrophenyl)methyl]hexan-1-amine is CCCCCCNCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(2,4-dinitrophenyl)methyl]hexan-1-amine?
The InChIKey is PXVSMCQVURBXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-2-3-4-5-8-14-10-11-6-7-12(15(17)18)9-13(11)16(19)20/h6-7,9,14H,2-5,8,10H2,1H3.
What are the key properties of N-[(2,4-dinitrophenyl)methyl]hexan-1-amine?
N-[(2,4-dinitrophenyl)methyl]hexan-1-amine has a molecular weight of 281.31 g/mol, XLogP of 3.17, 9 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]hexan-1-amine is sourced from PubChem (CID 66221782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).