3-[[(4-bromo-2-nitrophenyl)methyl-methylamino]methyl]cyclobutan-1-ol

C13H17BrN2O3 — CID 114382518

IUPAC3-[[(4-bromo-2-nitrophenyl)methyl-methylamino]methyl]cyclobutan-1-ol
SMILESCN(Cc1ccc(Br)cc1[N+](=O)[O-])CC1CC(O)C1
InChIInChI=1S/C13H17BrN2O3/c1-15(7-9-4-12(17)5-9)8-10-2-3-11(14)6-13(10)16(18)19/h2-3,6,9,12,17H,4-5,7-8H2,1H3
InChIKeyOPMQDCMJRTYIKJ-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.56
Rot. Bonds5

About 3-[[(4-bromo-2-nitrophenyl)methyl-methylamino]methyl]cyclobutan-1-ol

3-[[(4-bromo-2-nitrophenyl)methyl-methylamino]methyl]cyclobutan-1-ol (PubChem CID 114382518) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-[[(4-bromo-2-nitrophenyl)methyl-methylamino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[(4-bromo-2-nitrophenyl)methyl-methylamino]methyl]cyclobutan-1-ol
PubChem CID114382518
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name3-[[(4-bromo-2-nitrophenyl)methyl-methylamino]methyl]cyclobutan-1-ol
SMILESCN(Cc1ccc(Br)cc1[N+](=O)[O-])CC1CC(O)C1
InChIInChI=1S/C13H17BrN2O3/c1-15(7-9-4-12(17)5-9)8-10-2-3-11(14)6-13(10)16(18)19/h2-3,6,9,12,17H,4-5,7-8H2,1H3
InChIKeyOPMQDCMJRTYIKJ-UHFFFAOYSA-N
XLogP2.56
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.56
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

methyl 2-[(4-bromo-2-nitrophenyl)methyl-methylamino]acetate
CID 114382467
5-[(4-bromo-2-nitrophenyl)methyl-methylamino]pentyl acetate
CID 141201969
2-[(4-bromo-2-nitrophenyl)methyl]-4-ethylcyclohexan-1-ol
CID 114382415
4-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-ol
CID 114381847
3-[(4-bromo-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid
CID 114382042
1-[(4-bromo-2-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 114382521
4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide
CID 99637269
4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
CID 87537802
3-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzamide
CID 82995593
3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol
CID 106471353
2-[(4-bromo-2-nitrophenyl)methyl-propan-2-ylamino]acetonitrile
CID 114381594
3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
CID 114381956

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-bromo-2-nitrophenyl)methyl-methylamino]methyl]cyclobutan-1-ol?
The IUPAC name of 3-[[(4-bromo-2-nitrophenyl)methyl-methylamino]methyl]cyclobutan-1-ol (CID 114382518) is 3-[[(4-bromo-2-nitrophenyl)methyl-methylamino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[[(4-bromo-2-nitrophenyl)methyl-methylamino]methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[[(4-bromo-2-nitrophenyl)methyl-methylamino]methyl]cyclobutan-1-ol is CN(Cc1ccc(Br)cc1[N+](=O)[O-])CC1CC(O)C1.
What is the InChIKey of 3-[[(4-bromo-2-nitrophenyl)methyl-methylamino]methyl]cyclobutan-1-ol?
The InChIKey is OPMQDCMJRTYIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-15(7-9-4-12(17)5-9)8-10-2-3-11(14)6-13(10)16(18)19/h2-3,6,9,12,17H,4-5,7-8H2,1H3.
What are the key properties of 3-[[(4-bromo-2-nitrophenyl)methyl-methylamino]methyl]cyclobutan-1-ol?
3-[[(4-bromo-2-nitrophenyl)methyl-methylamino]methyl]cyclobutan-1-ol has a molecular weight of 329.19 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-bromo-2-nitrophenyl)methyl-methylamino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 114382518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).