N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine

C13H19N3O4 — CID 66223705

IUPACN-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine
SMILESCCC(C)C(C)NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-4-9(2)10(3)14-8-11-5-6-12(15(17)18)7-13(11)16(19)20/h5-7,9-10,14H,4,8H2,1-3H3
InChIKeyGPLHXTPQDLDCTB-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.03
Rot. Bonds7

About N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine

N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine (PubChem CID 66223705) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine.

Molecular Properties

Compound NameN-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine
PubChem CID66223705
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC NameN-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine
SMILESCCC(C)C(C)NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-4-9(2)10(3)14-8-11-5-6-12(15(17)18)7-13(11)16(19)20/h5-7,9-10,14H,4,8H2,1-3H3
InChIKeyGPLHXTPQDLDCTB-UHFFFAOYSA-N
XLogP3.03
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(2,4-dinitrophenyl)methyl]butan-2-amine
CID 66223271
4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine
CID 66222011
N-[(2,4-dinitrophenyl)methyl]pentan-2-amine
CID 66223912
N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine
CID 66222001
2-[(2,4-dinitrophenyl)methylamino]propan-1-ol
CID 66224134
3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 61463702
1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 66221780
2-[(2,4-dinitrophenyl)methylamino]pentanoic acid
CID 66220925
1-(2,4-dinitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82724203
1-(3-chloropentyl)-2,4-dinitrobenzene
CID 66221149
1-(2,4-dinitrophenyl)-N-methylpentan-3-amine
CID 66221576
3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol
CID 111448495

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine?
The IUPAC name of N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine (CID 66223705) is N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine.
What is the SMILES notation for N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine?
The canonical SMILES for N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine is CCC(C)C(C)NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine?
The InChIKey is GPLHXTPQDLDCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-4-9(2)10(3)14-8-11-5-6-12(15(17)18)7-13(11)16(19)20/h5-7,9-10,14H,4,8H2,1-3H3.
What are the key properties of N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine?
N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine has a molecular weight of 281.31 g/mol, XLogP of 3.03, 7 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]-3-methylpentan-2-amine is sourced from PubChem (CID 66223705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).