1-(2,4-dinitrophenyl)-N-methylpentan-2-amine

C12H17N3O4 — CID 63199546

IUPAC1-(2,4-dinitrophenyl)-N-methylpentan-2-amine
SMILESCCCC(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC
InChIInChI=1S/C12H17N3O4/c1-3-4-10(13-2)7-9-5-6-11(14(16)17)8-12(9)15(18)19/h5-6,8,10,13H,3-4,7H2,1-2H3
InChIKeyWNMWOJNMBOTENI-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.43
Rot. Bonds7

About 1-(2,4-dinitrophenyl)-N-methylpentan-2-amine

1-(2,4-dinitrophenyl)-N-methylpentan-2-amine (PubChem CID 63199546) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-N-methylpentan-2-amine.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-N-methylpentan-2-amine
PubChem CID63199546
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name1-(2,4-dinitrophenyl)-N-methylpentan-2-amine
SMILESCCCC(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC
InChIInChI=1S/C12H17N3O4/c1-3-4-10(13-2)7-9-5-6-11(14(16)17)8-12(9)15(18)19/h5-6,8,10,13H,3-4,7H2,1-2H3
InChIKeyWNMWOJNMBOTENI-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
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-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine
CID 63199545
1-(2,4-dinitrophenyl)-N-methylpentan-3-amine
CID 66221576
N-[(2,4-dinitrophenyl)methyl]pentan-2-amine
CID 66223912
N-hexan-3-yl-2,4-dinitroaniline
CID 62045431
4-(2,4-dinitrophenyl)-N-ethyl-3-methylbutan-2-amine
CID 66222011
(2S)-2-[(2,4-dinitrophenyl)methyl]butanal
CID 124673248
(2R)-2-[(2,4-dinitrophenyl)methyl]butanal
CID 71607503
2-[(2,4-dinitrophenyl)methylamino]pentanoic acid
CID 66220925
N-methyl-1-(5-nitropyrimidin-2-yl)pentan-2-amine
CID 63199835
1-(3-chloropentyl)-2,4-dinitrobenzene
CID 66221149
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
N-methyl-1-(2-methyl-6-nitrophenyl)pentan-2-amine
CID 115554130

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-N-methylpentan-2-amine?
The IUPAC name of 1-(2,4-dinitrophenyl)-N-methylpentan-2-amine (CID 63199546) is 1-(2,4-dinitrophenyl)-N-methylpentan-2-amine.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-N-methylpentan-2-amine?
The canonical SMILES for 1-(2,4-dinitrophenyl)-N-methylpentan-2-amine is CCCC(Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC.
What is the InChIKey of 1-(2,4-dinitrophenyl)-N-methylpentan-2-amine?
The InChIKey is WNMWOJNMBOTENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-4-10(13-2)7-9-5-6-11(14(16)17)8-12(9)15(18)19/h5-6,8,10,13H,3-4,7H2,1-2H3.
What are the key properties of 1-(2,4-dinitrophenyl)-N-methylpentan-2-amine?
1-(2,4-dinitrophenyl)-N-methylpentan-2-amine has a molecular weight of 267.28 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-N-methylpentan-2-amine is sourced from PubChem (CID 63199546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).