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

C11H15N3O4 — CID 66223271

IUPACN-[(2,4-dinitrophenyl)methyl]butan-2-amine
SMILESCCC(C)NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-3-8(2)12-7-9-4-5-10(13(15)16)6-11(9)14(17)18/h4-6,8,12H,3,7H2,1-2H3
InChIKeyKMQKBGYJQYGGET-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.39
Rot. Bonds6

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

N-[(2,4-dinitrophenyl)methyl]butan-2-amine (PubChem CID 66223271) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is N-[(2,4-dinitrophenyl)methyl]butan-2-amine.

Molecular Properties

Compound NameN-[(2,4-dinitrophenyl)methyl]butan-2-amine
PubChem CID66223271
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC NameN-[(2,4-dinitrophenyl)methyl]butan-2-amine
SMILESCCC(C)NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4/c1-3-8(2)12-7-9-4-5-10(13(15)16)6-11(9)14(17)18/h4-6,8,12H,3,7H2,1-2H3
InChIKeyKMQKBGYJQYGGET-UHFFFAOYSA-N
XLogP2.39
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.39
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]pentan-2-amine
CID 66223912
2-[(2,4-dinitrophenyl)methylamino]propan-1-ol
CID 66224134
N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine
CID 66223705
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
2-[(2,4-dinitrophenyl)methylamino]pentanoic acid
CID 66220925
4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine
CID 66222011
1-(3-chloropentyl)-2,4-dinitrobenzene
CID 66221149
1-(2,4-dinitrophenyl)-N-methylpentan-3-amine
CID 66221576
N-[(2,4-dinitrophenyl)methyl]hexan-1-amine
CID 66221782
N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine
CID 62198557
4-(2,4-dinitrophenyl)butan-2-ol
CID 66223081

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dinitrophenyl)methyl]butan-2-amine?
The IUPAC name of N-[(2,4-dinitrophenyl)methyl]butan-2-amine (CID 66223271) is N-[(2,4-dinitrophenyl)methyl]butan-2-amine.
What is the SMILES notation for N-[(2,4-dinitrophenyl)methyl]butan-2-amine?
The canonical SMILES for N-[(2,4-dinitrophenyl)methyl]butan-2-amine is CCC(C)NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(2,4-dinitrophenyl)methyl]butan-2-amine?
The InChIKey is KMQKBGYJQYGGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-3-8(2)12-7-9-4-5-10(13(15)16)6-11(9)14(17)18/h4-6,8,12H,3,7H2,1-2H3.
What are the key properties of N-[(2,4-dinitrophenyl)methyl]butan-2-amine?
N-[(2,4-dinitrophenyl)methyl]butan-2-amine has a molecular weight of 253.26 g/mol, XLogP of 2.39, 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]butan-2-amine is sourced from PubChem (CID 66223271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).