2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol

C14H21BrN2O3 — CID 106256357

IUPAC2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21BrN2O3/c1-3-14(4-2,10-18)9-16-8-11-5-12(15)7-13(6-11)17(19)20/h5-7,16,18H,3-4,8-10H2,1-2H3
InChIKeyUALJHONHRNCWLB-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.25
Rot. Bonds8

About 2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol

2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol (PubChem CID 106256357) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol
PubChem CID106256357
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H21BrN2O3/c1-3-14(4-2,10-18)9-16-8-11-5-12(15)7-13(6-11)17(19)20/h5-7,16,18H,3-4,8-10H2,1-2H3
InChIKeyUALJHONHRNCWLB-UHFFFAOYSA-N
XLogP3.25
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.25
H-Bond Donors ≤ 52
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

3-[(3-bromo-5-nitrophenyl)methylamino]-2,2-difluoropropan-1-ol
CID 106176640
2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol
CID 81418493
2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 103845622
4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol
CID 103350848
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 103350614
N-[(3-bromo-5-nitrophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 103351054
3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 112646829
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 103350535
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 103350496
N-[(3-bromo-5-nitrophenyl)methyl]-3-propoxypropan-1-amine
CID 103351003
2-[(3-bromo-5-nitrophenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 103351027
4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106133530

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol?
The IUPAC name of 2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol (CID 106256357) is 2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol.
What is the SMILES notation for 2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol?
The canonical SMILES for 2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol is CCC(CC)(CO)CNCc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol?
The InChIKey is UALJHONHRNCWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-3-14(4-2,10-18)9-16-8-11-5-12(15)7-13(6-11)17(19)20/h5-7,16,18H,3-4,8-10H2,1-2H3.
What are the key properties of 2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol?
2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol has a molecular weight of 345.24 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol is sourced from PubChem (CID 106256357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).