5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol

C13H18BrNO3 — CID 107302875

IUPAC5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol
SMILESOCCCCCNCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C13H18BrNO3/c14-11-6-10(7-12-13(11)18-9-17-12)8-15-4-2-1-3-5-16/h6-7,15-16H,1-5,8-9H2
InChIKeyCZVWOBSRKKOPNQ-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.43
Rot. Bonds7

About 5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol

5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol (PubChem CID 107302875) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol.

Molecular Properties

Compound Name5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol
PubChem CID107302875
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol
SMILESOCCCCCNCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C13H18BrNO3/c14-11-6-10(7-12-13(11)18-9-17-12)8-15-4-2-1-3-5-16/h6-7,15-16H,1-5,8-9H2
InChIKeyCZVWOBSRKKOPNQ-UHFFFAOYSA-N
XLogP2.43
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentan-1-ol
CID 107302992
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923037
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115324956
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine
CID 43087480
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43217195
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43087464
(2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol
CID 124513007
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 43217125
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720725
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 43217117
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol
CID 103731625

Frequently Asked Questions

What is the IUPAC name of 5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol?
The IUPAC name of 5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol (CID 107302875) is 5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol.
What is the SMILES notation for 5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol?
The canonical SMILES for 5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol is OCCCCCNCc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol?
The InChIKey is CZVWOBSRKKOPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c14-11-6-10(7-12-13(11)18-9-17-12)8-15-4-2-1-3-5-16/h6-7,15-16H,1-5,8-9H2.
What are the key properties of 5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol?
5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol has a molecular weight of 316.20 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol is sourced from PubChem (CID 107302875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).