2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine

C12H18N2O3 — CID 64572741

IUPAC2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine
SMILESCCC(C)(N)COCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-3-12(2,13)9-17-8-10-6-4-5-7-11(10)14(15)16/h4-7H,3,8-9,13H2,1-2H3
InChIKeyBBRIYVCUPYUGIP-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.24
Rot. Bonds6

About 2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine

2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine (PubChem CID 64572741) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine.

Molecular Properties

Compound Name2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine
PubChem CID64572741
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine
SMILESCCC(C)(N)COCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-3-12(2,13)9-17-8-10-6-4-5-7-11(10)14(15)16/h4-7H,3,8-9,13H2,1-2H3
InChIKeyBBRIYVCUPYUGIP-UHFFFAOYSA-N
XLogP2.24
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-chloro-2-nitrophenyl)methoxy]-2-methylbutan-2-amine
CID 64574031
(2-nitrophenyl)methoxymethanamine
CID 175012109
3-[(2-fluoro-3-nitrophenyl)methoxymethyl]pentan-3-amine
CID 107349963
2-methyl-1-[(3-nitro-2-pyridinyl)oxy]butan-2-amine
CID 64571278
1-[(2-bromo-4-nitrophenyl)methoxy]-2-methylbutan-2-amine
CID 64573165
2-methyl-1-(2-nitrophenyl)pentan-2-amine
CID 65020088
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
(2-nitrophenyl)methyl carbamate
CID 21490181
(Z)-3-ethyl-4-[(2-nitrophenyl)methoxy]pent-3-en-2-one
CID 153333064
CID 21184907
CID 21184907
(2-nitrophenyl)methyl dihydrogen phosphate
CID 54116745
1-[(2-nitrophenyl)methoxy]heptan-2-one
CID 70357345

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine?
The IUPAC name of 2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine (CID 64572741) is 2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine.
What is the SMILES notation for 2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine?
The canonical SMILES for 2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine is CCC(C)(N)COCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine?
The InChIKey is BBRIYVCUPYUGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-12(2,13)9-17-8-10-6-4-5-7-11(10)14(15)16/h4-7H,3,8-9,13H2,1-2H3.
What are the key properties of 2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine?
2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine has a molecular weight of 238.29 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine is sourced from PubChem (CID 64572741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).