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

C16H26BrNO3 — CID 17211678

IUPAC5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol
SMILESCCOc1cc(CNCCCCCO)cc(Br)c1OCC
InChIInChI=1S/C16H26BrNO3/c1-3-20-15-11-13(10-14(17)16(15)21-4-2)12-18-8-6-5-7-9-19/h10-11,18-19H,3-9,12H2,1-2H3
InChIKeyDTWRMVLMYGBZBY-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.50
Rot. Bonds11

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

5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol (PubChem CID 17211678) has the molecular formula C16H26BrNO3 and a molecular weight of 360.29 g/mol. Its IUPAC name is 5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol.

Molecular Properties

Compound Name5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol
PubChem CID17211678
Molecular FormulaC16H26BrNO3
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC Name5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol
SMILESCCOc1cc(CNCCCCCO)cc(Br)c1OCC
InChIInChI=1S/C16H26BrNO3/c1-3-20-15-11-13(10-14(17)16(15)21-4-2)12-18-8-6-5-7-9-19/h10-11,18-19H,3-9,12H2,1-2H3
InChIKeyDTWRMVLMYGBZBY-UHFFFAOYSA-N
XLogP3.50
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.50
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

3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol
CID 43220362
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215126
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine
CID 2217249
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17159816
5-[(3,4-diethoxyphenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211681
N'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17295766
5-[(4-ethoxy-3-methoxyphenyl)methylamino]pentan-1-ol
CID 17206733
6-[(3-ethoxy-4-methoxyphenyl)methylamino]hexan-1-ol
CID 103924096
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 63982106
N-[[3-bromo-4-(2-bromoprop-2-enoxy)-5-ethoxyphenyl]methyl]propan-1-amine
CID 60889473
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 29227055

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol?
The IUPAC name of 5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol (CID 17211678) is 5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol.
What is the SMILES notation for 5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol?
The canonical SMILES for 5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol is CCOc1cc(CNCCCCCO)cc(Br)c1OCC.
What is the InChIKey of 5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol?
The InChIKey is DTWRMVLMYGBZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO3/c1-3-20-15-11-13(10-14(17)16(15)21-4-2)12-18-8-6-5-7-9-19/h10-11,18-19H,3-9,12H2,1-2H3.
What are the key properties of 5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol?
5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol has a molecular weight of 360.29 g/mol, XLogP of 3.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol is sourced from PubChem (CID 17211678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).