[3-bromo-2-(3-phenoxypropoxy)phenyl]methanamine

C16H18BrNO2 — CID 62936766

IUPAC[3-bromo-2-(3-phenoxypropoxy)phenyl]methanamine
SMILESNCc1cccc(Br)c1OCCCOc1ccccc1
InChIInChI=1S/C16H18BrNO2/c17-15-9-4-6-13(12-18)16(15)20-11-5-10-19-14-7-2-1-3-8-14/h1-4,6-9H,5,10-12,18H2
InChIKeyHGTFHVXSTCDVHP-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.76
Rot. Bonds7

About [3-bromo-2-(3-phenoxypropoxy)phenyl]methanamine

[3-bromo-2-(3-phenoxypropoxy)phenyl]methanamine (PubChem CID 62936766) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is [3-bromo-2-(3-phenoxypropoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-2-(3-phenoxypropoxy)phenyl]methanamine
PubChem CID62936766
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name[3-bromo-2-(3-phenoxypropoxy)phenyl]methanamine
SMILESNCc1cccc(Br)c1OCCCOc1ccccc1
InChIInChI=1S/C16H18BrNO2/c17-15-9-4-6-13(12-18)16(15)20-11-5-10-19-14-7-2-1-3-8-14/h1-4,6-9H,5,10-12,18H2
InChIKeyHGTFHVXSTCDVHP-UHFFFAOYSA-N
XLogP3.76
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
CID 62937844
5-[2-(aminomethyl)-6-bromophenoxy]pentan-1-ol
CID 62228230
(3-bromo-2-decoxyphenyl)methanamine
CID 63500475
[3-bromo-2-(2-methoxyethoxy)phenyl]methanamine
CID 61389790
(3-bromo-2-phenylmethoxyphenyl)methanamine;hydrochloride
CID 91799383
[3,5-dibromo-4-(3-phenoxypropoxy)phenyl]methanamine
CID 107741488
[3-bromo-2-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 61484994
[3-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine
CID 112588134
[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methanamine
CID 61389794
[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methanamine
CID 114471527
[4-[3-[(2-bromophenyl)methoxy]propoxy]phenyl]methanamine
CID 82805144
[3-bromo-2-(2-methylpropoxy)phenyl]methanamine
CID 61389777

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-(3-phenoxypropoxy)phenyl]methanamine?
The IUPAC name of [3-bromo-2-(3-phenoxypropoxy)phenyl]methanamine (CID 62936766) is [3-bromo-2-(3-phenoxypropoxy)phenyl]methanamine.
What is the SMILES notation for [3-bromo-2-(3-phenoxypropoxy)phenyl]methanamine?
The canonical SMILES for [3-bromo-2-(3-phenoxypropoxy)phenyl]methanamine is NCc1cccc(Br)c1OCCCOc1ccccc1.
What is the InChIKey of [3-bromo-2-(3-phenoxypropoxy)phenyl]methanamine?
The InChIKey is HGTFHVXSTCDVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c17-15-9-4-6-13(12-18)16(15)20-11-5-10-19-14-7-2-1-3-8-14/h1-4,6-9H,5,10-12,18H2.
What are the key properties of [3-bromo-2-(3-phenoxypropoxy)phenyl]methanamine?
[3-bromo-2-(3-phenoxypropoxy)phenyl]methanamine has a molecular weight of 336.23 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-(3-phenoxypropoxy)phenyl]methanamine is sourced from PubChem (CID 62936766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).