5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol

C12H17BrN2O3 — CID 107302954

IUPAC5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol
SMILESO=[N+]([O-])c1cc(CNCCCCCO)ccc1Br
InChIInChI=1S/C12H17BrN2O3/c13-11-5-4-10(8-12(11)15(17)18)9-14-6-2-1-3-7-16/h4-5,8,14,16H,1-3,6-7,9H2
InChIKeyFPJSQZWGKOPXFA-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.61
Rot. Bonds8

About 5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol

5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol (PubChem CID 107302954) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol.

Molecular Properties

Compound Name5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol
PubChem CID107302954
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol
SMILESO=[N+]([O-])c1cc(CNCCCCCO)ccc1Br
InChIInChI=1S/C12H17BrN2O3/c13-11-5-4-10(8-12(11)15(17)18)9-14-6-2-1-3-7-16/h4-5,8,14,16H,1-3,6-7,9H2
InChIKeyFPJSQZWGKOPXFA-UHFFFAOYSA-N
XLogP2.61
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-nitrophenyl)methyl]hexan-1-amine
CID 43222797
5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 107303000
5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
CID 82364708
N-[(4-bromo-3-nitrophenyl)methyl]-3-fluoropropan-1-amine
CID 115733081
N-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 113243563
6-[(3,4-dibromophenyl)methylamino]hexan-1-ol
CID 113352570
N-[(4-bromo-3-nitrophenyl)methyl]-3-ethenoxypropan-1-amine
CID 43223136
N-[(4-bromo-3-nitrophenyl)methyl]-1-(4-bromophenyl)methanamine
CID 60781321
N-[(4-bromo-3-nitrophenyl)methyl]-3-methylbutan-1-amine
CID 43222762
2-[(4-bromo-3-nitrophenyl)methylamino]ethanesulfonamide
CID 43777311
N-[(4-bromo-3-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 60663638
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol?
The IUPAC name of 5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol (CID 107302954) is 5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol.
What is the SMILES notation for 5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol?
The canonical SMILES for 5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol is O=[N+]([O-])c1cc(CNCCCCCO)ccc1Br.
What is the InChIKey of 5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol?
The InChIKey is FPJSQZWGKOPXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c13-11-5-4-10(8-12(11)15(17)18)9-14-6-2-1-3-7-16/h4-5,8,14,16H,1-3,6-7,9H2.
What are the key properties of 5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol?
5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol has a molecular weight of 317.18 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol is sourced from PubChem (CID 107302954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).