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

C12H17N3O4 — CID 66223912

IUPACN-[(2,4-dinitrophenyl)methyl]pentan-2-amine
SMILESCCCC(C)NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-3-4-9(2)13-8-10-5-6-11(14(16)17)7-12(10)15(18)19/h5-7,9,13H,3-4,8H2,1-2H3
InChIKeyZUKIEQFRDOUVJY-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.78
Rot. Bonds7

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

N-[(2,4-dinitrophenyl)methyl]pentan-2-amine (PubChem CID 66223912) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is N-[(2,4-dinitrophenyl)methyl]pentan-2-amine.

Molecular Properties

Compound NameN-[(2,4-dinitrophenyl)methyl]pentan-2-amine
PubChem CID66223912
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC NameN-[(2,4-dinitrophenyl)methyl]pentan-2-amine
SMILESCCCC(C)NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-3-4-9(2)13-8-10-5-6-11(14(16)17)7-12(10)15(18)19/h5-7,9,13H,3-4,8H2,1-2H3
InChIKeyZUKIEQFRDOUVJY-UHFFFAOYSA-N
XLogP2.78
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.78
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
2-[(2,4-dinitrophenyl)methylamino]propan-1-ol
CID 66224134
N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine
CID 66223705
2-[(2,4-dinitrophenyl)methylamino]pentanoic acid
CID 66220925
N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine
CID 62198557
N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 43179524
1-(2,4-dinitrophenyl)-N-methylpentan-2-amine
CID 63199546
N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine
CID 66222001
1-N-[(2,4-dinitrophenyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 66221780
N-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine
CID 63926486
1-(3-chloropentyl)-2,4-dinitrobenzene
CID 66221149
N-[(2-methoxy-5-nitrophenyl)methyl]hexan-2-amine
CID 62200224

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dinitrophenyl)methyl]pentan-2-amine?
The IUPAC name of N-[(2,4-dinitrophenyl)methyl]pentan-2-amine (CID 66223912) is N-[(2,4-dinitrophenyl)methyl]pentan-2-amine.
What is the SMILES notation for N-[(2,4-dinitrophenyl)methyl]pentan-2-amine?
The canonical SMILES for N-[(2,4-dinitrophenyl)methyl]pentan-2-amine is CCCC(C)NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(2,4-dinitrophenyl)methyl]pentan-2-amine?
The InChIKey is ZUKIEQFRDOUVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-4-9(2)13-8-10-5-6-11(14(16)17)7-12(10)15(18)19/h5-7,9,13H,3-4,8H2,1-2H3.
What are the key properties of N-[(2,4-dinitrophenyl)methyl]pentan-2-amine?
N-[(2,4-dinitrophenyl)methyl]pentan-2-amine has a molecular weight of 267.28 g/mol, XLogP of 2.78, 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]pentan-2-amine is sourced from PubChem (CID 66223912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).