3-[(4-bromo-3-nitrophenyl)methylamino]-3-cyclopropylpropan-1-ol

C13H17BrN2O3 — CID 111457462

IUPAC3-[(4-bromo-3-nitrophenyl)methylamino]-3-cyclopropylpropan-1-ol
SMILESO=[N+]([O-])c1cc(CNC(CCO)C2CC2)ccc1Br
InChIInChI=1S/C13H17BrN2O3/c14-11-4-1-9(7-13(11)16(18)19)8-15-12(5-6-17)10-2-3-10/h1,4,7,10,12,15,17H,2-3,5-6,8H2
InChIKeyISRAAMMDSIDKPQ-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.61
Rot. Bonds7

About 3-[(4-bromo-3-nitrophenyl)methylamino]-3-cyclopropylpropan-1-ol

3-[(4-bromo-3-nitrophenyl)methylamino]-3-cyclopropylpropan-1-ol (PubChem CID 111457462) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-[(4-bromo-3-nitrophenyl)methylamino]-3-cyclopropylpropan-1-ol.

Molecular Properties

Compound Name3-[(4-bromo-3-nitrophenyl)methylamino]-3-cyclopropylpropan-1-ol
PubChem CID111457462
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name3-[(4-bromo-3-nitrophenyl)methylamino]-3-cyclopropylpropan-1-ol
SMILESO=[N+]([O-])c1cc(CNC(CCO)C2CC2)ccc1Br
InChIInChI=1S/C13H17BrN2O3/c14-11-4-1-9(7-13(11)16(18)19)8-15-12(5-6-17)10-2-3-10/h1,4,7,10,12,15,17H,2-3,5-6,8H2
InChIKeyISRAAMMDSIDKPQ-UHFFFAOYSA-N
XLogP2.61
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.61
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-cyclopropyl-3-[(4-nitrophenyl)methylamino]propan-1-ol
CID 111457534
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-2-amine
CID 43223292
N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655234
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
methyl 2-[(4-bromo-3-nitrophenyl)methylamino]propanoate
CID 60781907
N-[(4-bromo-3-nitrophenyl)methyl]pentan-2-amine
CID 43223072
N-[(4-bromo-3-nitrophenyl)methyl]cyclopentanamine
CID 43222867
N-[(4-bromo-3-nitrophenyl)methyl]hexan-3-amine
CID 62117990
N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine
CID 55210343
N-[(4-bromo-3-nitrophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295345
5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol
CID 107302954
2-[1-[[(4-bromo-3-nitrophenyl)methylamino]methyl]cyclopropyl]ethanol
CID 114750104

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-nitrophenyl)methylamino]-3-cyclopropylpropan-1-ol?
The IUPAC name of 3-[(4-bromo-3-nitrophenyl)methylamino]-3-cyclopropylpropan-1-ol (CID 111457462) is 3-[(4-bromo-3-nitrophenyl)methylamino]-3-cyclopropylpropan-1-ol.
What is the SMILES notation for 3-[(4-bromo-3-nitrophenyl)methylamino]-3-cyclopropylpropan-1-ol?
The canonical SMILES for 3-[(4-bromo-3-nitrophenyl)methylamino]-3-cyclopropylpropan-1-ol is O=[N+]([O-])c1cc(CNC(CCO)C2CC2)ccc1Br.
What is the InChIKey of 3-[(4-bromo-3-nitrophenyl)methylamino]-3-cyclopropylpropan-1-ol?
The InChIKey is ISRAAMMDSIDKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c14-11-4-1-9(7-13(11)16(18)19)8-15-12(5-6-17)10-2-3-10/h1,4,7,10,12,15,17H,2-3,5-6,8H2.
What are the key properties of 3-[(4-bromo-3-nitrophenyl)methylamino]-3-cyclopropylpropan-1-ol?
3-[(4-bromo-3-nitrophenyl)methylamino]-3-cyclopropylpropan-1-ol has a molecular weight of 329.19 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-nitrophenyl)methylamino]-3-cyclopropylpropan-1-ol is sourced from PubChem (CID 111457462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).