N-[(2-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine

C15H22BrNO2 — CID 62905667

IUPACN-[(2-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)cc1Br)C1CCOCC1
InChIInChI=1S/C15H22BrNO2/c1-3-17-15(11-6-8-19-9-7-11)13-5-4-12(18-2)10-14(13)16/h4-5,10-11,15,17H,3,6-9H2,1-2H3
InChIKeySIXDEFYXNJAJTR-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.53
Rot. Bonds5

About N-[(2-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine

N-[(2-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine (PubChem CID 62905667) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is N-[(2-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine
PubChem CID62905667
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC NameN-[(2-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)cc1Br)C1CCOCC1
InChIInChI=1S/C15H22BrNO2/c1-3-17-15(11-6-8-19-9-7-11)13-5-4-12(18-2)10-14(13)16/h4-5,10-11,15,17H,3,6-9H2,1-2H3
InChIKeySIXDEFYXNJAJTR-UHFFFAOYSA-N
XLogP3.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-4-methoxyphenyl)-cyclohexylmethyl]ethanamine
CID 60787800
N-[(4-methoxy-2-methylphenyl)-(oxolan-3-yl)methyl]ethanamine
CID 61276557
4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane
CID 62906753
1-(2-bromo-4-methoxyphenyl)-N-methyl-1-(oxolan-3-yl)methanamine
CID 61276590
N-[(2-methoxy-4-methylphenyl)-(oxan-4-yl)methyl]ethanamine
CID 106792296
1-(2-bromo-5-methoxyphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 105138597
N-[(3-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine
CID 55131786
N-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 115855995
N-[cycloheptyl-(2-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 63503561
(2-bromo-4-methoxyphenyl)-(oxolan-3-yl)methanol
CID 61277701
N-[(4-methoxyphenyl)-(oxolan-3-yl)methyl]ethanamine
CID 61276481
N-[cyclopentyl-(2,5-dimethoxyphenyl)methyl]ethanamine
CID 43489527

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine (CID 62905667) is N-[(2-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine is CCNC(c1ccc(OC)cc1Br)C1CCOCC1.
What is the InChIKey of N-[(2-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine?
The InChIKey is SIXDEFYXNJAJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-3-17-15(11-6-8-19-9-7-11)13-5-4-12(18-2)10-14(13)16/h4-5,10-11,15,17H,3,6-9H2,1-2H3.
What are the key properties of N-[(2-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine?
N-[(2-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine has a molecular weight of 328.25 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine is sourced from PubChem (CID 62905667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).