[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine

C16H18BrNO2 — CID 43622210

IUPAC[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine
SMILESCOc1cc(CN)cc(Br)c1OCCc1ccccc1
InChIInChI=1S/C16H18BrNO2/c1-19-15-10-13(11-18)9-14(17)16(15)20-8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11,18H2,1H3
InChIKeyKBCSEOQLXZSSEC-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.54
Rot. Bonds6

About [3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine

[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine (PubChem CID 43622210) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is [3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine
PubChem CID43622210
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine
SMILESCOc1cc(CN)cc(Br)c1OCCc1ccccc1
InChIInChI=1S/C16H18BrNO2/c1-19-15-10-13(11-18)9-14(17)16(15)20-8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11,18H2,1H3
InChIKeyKBCSEOQLXZSSEC-UHFFFAOYSA-N
XLogP3.54
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-5-(bromomethyl)-3-methoxy-2-(2-phenylethoxy)benzene
CID 43622757
(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methanamine
CID 43622225
3-[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]propanoic acid
CID 20993010
[3-bromo-5-methoxy-4-(2-thiophen-2-ylethoxy)phenyl]methanamine
CID 63776382
3-bromo-5-methoxy-4-(2-phenylethoxy)benzoic acid
CID 22684628
(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
CID 7139507
methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate
CID 137376001
5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol
CID 55053052
2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N,N-diethylethanamine
CID 43622229
[3,5-dimethoxy-4-(2-phenylethoxy)phenyl]methanol
CID 43516716
[3,5-dimethyl-4-(2-phenylethoxy)phenyl]methanamine
CID 28967110
[3,5-dimethoxy-4-(2-pyridin-3-ylethoxy)phenyl]methanamine
CID 63265023

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine?
The IUPAC name of [3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine (CID 43622210) is [3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine.
What is the SMILES notation for [3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine?
The canonical SMILES for [3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine is COc1cc(CN)cc(Br)c1OCCc1ccccc1.
What is the InChIKey of [3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine?
The InChIKey is KBCSEOQLXZSSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-19-15-10-13(11-18)9-14(17)16(15)20-8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11,18H2,1H3.
What are the key properties of [3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine?
[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine has a molecular weight of 336.23 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine is sourced from PubChem (CID 43622210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).