N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine

C12H17N3O5 — CID 66222001

IUPACN-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine
SMILESCCC(COC)NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5/c1-3-10(8-20-2)13-7-9-4-5-11(14(16)17)6-12(9)15(18)19/h4-6,10,13H,3,7-8H2,1-2H3
InChIKeyLMRPKFVFFNVMKB-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.02
Rot. Bonds8

About N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine

N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine (PubChem CID 66222001) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine.

Molecular Properties

Compound NameN-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine
PubChem CID66222001
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC NameN-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine
SMILESCCC(COC)NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5/c1-3-10(8-20-2)13-7-9-4-5-11(14(16)17)6-12(9)15(18)19/h4-6,10,13H,3,7-8H2,1-2H3
InChIKeyLMRPKFVFFNVMKB-UHFFFAOYSA-N
XLogP2.02
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-3-methylpentan-2-amine
CID 66223705
N-[(2,4-dinitrophenyl)methyl]butan-2-amine
CID 66223271
2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
CID 106187364
N-[(2-methoxy-5-nitrophenyl)methyl]pentan-3-amine
CID 43082638
N-[(2,4-dinitrophenyl)methyl]pentan-2-amine
CID 66223912
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methoxybutan-1-ol
CID 106156719
2-[(2,4-dinitrophenyl)methylamino]propan-1-ol
CID 66224134
1-(2,4-dinitrophenyl)-N-methylpentan-3-amine
CID 66221576
1-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]butan-2-amine
CID 81154560
2-[(2,4-dinitrophenyl)methylamino]pentanoic acid
CID 66220925
2-[3-methoxy-2-(propylamino)propyl]-5-nitrobenzonitrile
CID 115501698
2-(2,4-dinitrophenyl)-N-(2-methoxyethyl)ethanamine
CID 66222655

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine?
The IUPAC name of N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine (CID 66222001) is N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine.
What is the SMILES notation for N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine?
The canonical SMILES for N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine is CCC(COC)NCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine?
The InChIKey is LMRPKFVFFNVMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-3-10(8-20-2)13-7-9-4-5-11(14(16)17)6-12(9)15(18)19/h4-6,10,13H,3,7-8H2,1-2H3.
What are the key properties of N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine?
N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine has a molecular weight of 283.28 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dinitrophenyl)methyl]-1-methoxybutan-2-amine is sourced from PubChem (CID 66222001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).