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

C12H13N3O4 — CID 66221565

IUPACN-[(2,4-dinitrophenyl)methyl]-2-methylbut-3-yn-2-amine
SMILESC#CC(C)(C)NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c1-4-12(2,3)13-8-9-5-6-10(14(16)17)7-11(9)15(18)19/h1,5-7,13H,8H2,2-3H3
InChIKeyKTOJOSHHUYXDJD-UHFFFAOYSA-N
MW263.25 g/mol
LogP2.00
Rot. Bonds5

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

N-[(2,4-dinitrophenyl)methyl]-2-methylbut-3-yn-2-amine (PubChem CID 66221565) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is N-[(2,4-dinitrophenyl)methyl]-2-methylbut-3-yn-2-amine.

Molecular Properties

Compound NameN-[(2,4-dinitrophenyl)methyl]-2-methylbut-3-yn-2-amine
PubChem CID66221565
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC NameN-[(2,4-dinitrophenyl)methyl]-2-methylbut-3-yn-2-amine
SMILESC#CC(C)(C)NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4/c1-4-12(2,3)13-8-9-5-6-10(14(16)17)7-11(9)15(18)19/h1,5-7,13H,8H2,2-3H3
InChIKeyKTOJOSHHUYXDJD-UHFFFAOYSA-N
XLogP2.00
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 52.00
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dinitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82724203
N-[(2,4-dinitrophenyl)methyl]-2-methylaniline
CID 66221993
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
N-[(2,4-dinitrophenyl)methyl]butan-2-amine
CID 66223271
4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline
CID 66221122
1-[2,2-bis(methylsulfanyl)propyl]-2,4-dinitrobenzene
CID 134881378
2-[(2,4-dinitrophenyl)methylamino]propan-1-ol
CID 66224134
N-[(2,4-dinitrophenyl)methyl]-3-methylpentan-2-amine
CID 66223705
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
N-[(2,4-dinitrophenyl)methyl]prop-2-en-1-amine
CID 66222839
2-methyl-N-[(5-nitro-2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 63055752
N-[(3-methoxy-5-nitrophenyl)methyl]-2-methylbut-3-yn-2-amine
CID 81155265

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dinitrophenyl)methyl]-2-methylbut-3-yn-2-amine?
The IUPAC name of N-[(2,4-dinitrophenyl)methyl]-2-methylbut-3-yn-2-amine (CID 66221565) is N-[(2,4-dinitrophenyl)methyl]-2-methylbut-3-yn-2-amine.
What is the SMILES notation for N-[(2,4-dinitrophenyl)methyl]-2-methylbut-3-yn-2-amine?
The canonical SMILES for N-[(2,4-dinitrophenyl)methyl]-2-methylbut-3-yn-2-amine is C#CC(C)(C)NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(2,4-dinitrophenyl)methyl]-2-methylbut-3-yn-2-amine?
The InChIKey is KTOJOSHHUYXDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-4-12(2,3)13-8-9-5-6-10(14(16)17)7-11(9)15(18)19/h1,5-7,13H,8H2,2-3H3.
What are the key properties of N-[(2,4-dinitrophenyl)methyl]-2-methylbut-3-yn-2-amine?
N-[(2,4-dinitrophenyl)methyl]-2-methylbut-3-yn-2-amine has a molecular weight of 263.25 g/mol, XLogP of 2.00, 5 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]-2-methylbut-3-yn-2-amine is sourced from PubChem (CID 66221565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).