1-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol

C12H17BrN2O3 — CID 114381555

IUPAC1-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol
SMILESCCCC(O)CNCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-2-3-11(16)8-14-7-9-4-5-10(13)6-12(9)15(17)18/h4-6,11,14,16H,2-3,7-8H2,1H3
InChIKeyBPAHTJBYNBBSKJ-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.61
Rot. Bonds7

About 1-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol

1-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol (PubChem CID 114381555) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 1-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol.

Molecular Properties

Compound Name1-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol
PubChem CID114381555
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name1-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol
SMILESCCCC(O)CNCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-2-3-11(16)8-14-7-9-4-5-10(13)6-12(9)15(17)18/h4-6,11,14,16H,2-3,7-8H2,1H3
InChIKeyBPAHTJBYNBBSKJ-UHFFFAOYSA-N
XLogP2.61
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
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

N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
1-[(3-fluoro-4-nitrophenyl)methylamino]pentan-2-ol
CID 113495778
N-[(4-bromo-2-nitrophenyl)methyl]prop-2-yn-1-amine
CID 114380929
3-[(4-bromo-2-nitrophenyl)methylamino]pentan-1-ol
CID 114381554
1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol
CID 111118834
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 106348727
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
1-(4-bromo-2-nitrophenyl)-N-[(2-bromophenyl)methyl]methanamine
CID 114381152
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline
CID 114381023
3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide
CID 114381505
ethyl 4-[(4-bromo-2-nitrophenyl)methylamino]butanoate
CID 114381346
2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline
CID 114381168

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol?
The IUPAC name of 1-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol (CID 114381555) is 1-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol.
What is the SMILES notation for 1-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol?
The canonical SMILES for 1-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol is CCCC(O)CNCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol?
The InChIKey is BPAHTJBYNBBSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-2-3-11(16)8-14-7-9-4-5-10(13)6-12(9)15(17)18/h4-6,11,14,16H,2-3,7-8H2,1H3.
What are the key properties of 1-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol?
1-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol has a molecular weight of 317.18 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 1-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol is sourced from PubChem (CID 114381555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).