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

C13H20BrNO2 — CID 29223834

IUPAC5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol
SMILESCOc1ccc(CNCCCCCO)cc1Br
InChIInChI=1S/C13H20BrNO2/c1-17-13-6-5-11(9-12(13)14)10-15-7-3-2-4-8-16/h5-6,9,15-16H,2-4,7-8,10H2,1H3
InChIKeyZNUFFDFQEZLCNJ-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.71
Rot. Bonds8

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

5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol (PubChem CID 29223834) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol.

Molecular Properties

Compound Name5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol
PubChem CID29223834
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol
SMILESCOc1ccc(CNCCCCCO)cc1Br
InChIInChI=1S/C13H20BrNO2/c1-17-13-6-5-11(9-12(13)14)10-15-7-3-2-4-8-16/h5-6,9,15-16H,2-4,7-8,10H2,1H3
InChIKeyZNUFFDFQEZLCNJ-UHFFFAOYSA-N
XLogP2.71
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 113410172
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine
CID 60663332
6-[(3,4-dibromophenyl)methylamino]hexan-1-ol
CID 113352570
6-[(3-ethoxy-4-methoxyphenyl)methylamino]hexan-1-ol
CID 103924096
5-[(4-ethoxy-3-methoxyphenyl)methylamino]pentan-1-ol
CID 17206733
4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol
CID 107342549
4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol
CID 63062515
4-[(4-hydroxybutylamino)methyl]-2-methoxyphenol
CID 106840868
N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine
CID 65026221
4-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 64516496
3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]propan-1-ol
CID 55147198
5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol?
The IUPAC name of 5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol (CID 29223834) is 5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol.
What is the SMILES notation for 5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol?
The canonical SMILES for 5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol is COc1ccc(CNCCCCCO)cc1Br.
What is the InChIKey of 5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol?
The InChIKey is ZNUFFDFQEZLCNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-17-13-6-5-11(9-12(13)14)10-15-7-3-2-4-8-16/h5-6,9,15-16H,2-4,7-8,10H2,1H3.
What are the key properties of 5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol?
5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol has a molecular weight of 302.21 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol is sourced from PubChem (CID 29223834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).