1-[(4-chloro-2-nitrophenyl)methoxy]-2-methylbutan-2-amine

C12H17ClN2O3 — CID 64574031

IUPAC1-[(4-chloro-2-nitrophenyl)methoxy]-2-methylbutan-2-amine
SMILESCCC(C)(N)COCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-3-12(2,14)8-18-7-9-4-5-10(13)6-11(9)15(16)17/h4-6H,3,7-8,14H2,1-2H3
InChIKeyFNICHOYIJXVHMV-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.89
Rot. Bonds6

About 1-[(4-chloro-2-nitrophenyl)methoxy]-2-methylbutan-2-amine

1-[(4-chloro-2-nitrophenyl)methoxy]-2-methylbutan-2-amine (PubChem CID 64574031) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 1-[(4-chloro-2-nitrophenyl)methoxy]-2-methylbutan-2-amine.

Molecular Properties

Compound Name1-[(4-chloro-2-nitrophenyl)methoxy]-2-methylbutan-2-amine
PubChem CID64574031
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name1-[(4-chloro-2-nitrophenyl)methoxy]-2-methylbutan-2-amine
SMILESCCC(C)(N)COCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-3-12(2,14)8-18-7-9-4-5-10(13)6-11(9)15(16)17/h4-6H,3,7-8,14H2,1-2H3
InChIKeyFNICHOYIJXVHMV-UHFFFAOYSA-N
XLogP2.89
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.89
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'}

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Related Compounds

2-methyl-1-[(2-nitrophenyl)methoxy]butan-2-amine
CID 64572741
1-(butoxymethyl)-4-chloro-2-nitrobenzene
CID 91725296
1-[(2-bromo-4-nitrophenyl)methoxy]-2-methylbutan-2-amine
CID 64573165
4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene
CID 91693582
3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine
CID 62344232
bis[(4-chloro-2-nitrophenyl)methyl] butanedioate
CID 91725719
[4-[(4-chloro-2-nitrophenyl)methoxy]phenyl]methanamine
CID 62100063
N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103461195
3-[(2-fluoro-3-nitrophenyl)methoxymethyl]pentan-3-amine
CID 107349963
(4-chloro-2-nitrophenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 134116443
4-[(4-chloro-2-nitrophenyl)methoxy]benzaldehyde
CID 60722601
2-(chloromethyl)-1-[(4-chloro-2-nitrophenyl)methoxy]-4-methylbenzene
CID 63534736

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-nitrophenyl)methoxy]-2-methylbutan-2-amine?
The IUPAC name of 1-[(4-chloro-2-nitrophenyl)methoxy]-2-methylbutan-2-amine (CID 64574031) is 1-[(4-chloro-2-nitrophenyl)methoxy]-2-methylbutan-2-amine.
What is the SMILES notation for 1-[(4-chloro-2-nitrophenyl)methoxy]-2-methylbutan-2-amine?
The canonical SMILES for 1-[(4-chloro-2-nitrophenyl)methoxy]-2-methylbutan-2-amine is CCC(C)(N)COCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-chloro-2-nitrophenyl)methoxy]-2-methylbutan-2-amine?
The InChIKey is FNICHOYIJXVHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-3-12(2,14)8-18-7-9-4-5-10(13)6-11(9)15(16)17/h4-6H,3,7-8,14H2,1-2H3.
What are the key properties of 1-[(4-chloro-2-nitrophenyl)methoxy]-2-methylbutan-2-amine?
1-[(4-chloro-2-nitrophenyl)methoxy]-2-methylbutan-2-amine has a molecular weight of 272.73 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-nitrophenyl)methoxy]-2-methylbutan-2-amine is sourced from PubChem (CID 64574031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).