1-(3-bromophenyl)-N-(oxan-2-ylmethyl)ethanamine

C14H20BrNO — CID 54949073

IUPAC1-(3-bromophenyl)-N-(oxan-2-ylmethyl)ethanamine
SMILESCC(NCC1CCCCO1)c1cccc(Br)c1
InChIInChI=1S/C14H20BrNO/c1-11(12-5-4-6-13(15)9-12)16-10-14-7-2-3-8-17-14/h4-6,9,11,14,16H,2-3,7-8,10H2,1H3
InChIKeyXWPLRSZPSDPVGA-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.67
Rot. Bonds4

About 1-(3-bromophenyl)-N-(oxan-2-ylmethyl)ethanamine

1-(3-bromophenyl)-N-(oxan-2-ylmethyl)ethanamine (PubChem CID 54949073) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-(oxan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-(oxan-2-ylmethyl)ethanamine
PubChem CID54949073
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name1-(3-bromophenyl)-N-(oxan-2-ylmethyl)ethanamine
SMILESCC(NCC1CCCCO1)c1cccc(Br)c1
InChIInChI=1S/C14H20BrNO/c1-11(12-5-4-6-13(15)9-12)16-10-14-7-2-3-8-17-14/h4-6,9,11,14,16H,2-3,7-8,10H2,1H3
InChIKeyXWPLRSZPSDPVGA-UHFFFAOYSA-N
XLogP3.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(3-chlorophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 81372258
(1S)-1-(3-bromophenyl)-N-[(4-methylmorpholin-2-yl)methyl]ethanamine
CID 81381423
1-(4-iodophenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 55014093
N-(oxan-2-ylmethyl)-1-pyridin-3-ylethanamine
CID 43403760
1-(4-bromothiophen-2-yl)-N-(oxan-2-ylmethyl)ethanamine
CID 107167331
1-[1-(3-bromophenyl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 60746205
(1S)-1-(3-bromophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine
CID 81382309
(1S)-1-(3-bromophenyl)-N-[(3-methylcyclohexyl)methyl]ethanamine
CID 81382312
1-(3-bromophenyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)ethanamine
CID 61003691
(1S)-1-(3-bromophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine
CID 81381366
1-(2-methylphenyl)-N-(oxan-2-ylmethyl)ethanamine
CID 54940082
1-(furan-2-yl)-N-(oxan-2-ylmethyl)ethanamine
CID 43403758

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-(oxan-2-ylmethyl)ethanamine?
The IUPAC name of 1-(3-bromophenyl)-N-(oxan-2-ylmethyl)ethanamine (CID 54949073) is 1-(3-bromophenyl)-N-(oxan-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3-bromophenyl)-N-(oxan-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(3-bromophenyl)-N-(oxan-2-ylmethyl)ethanamine is CC(NCC1CCCCO1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-(oxan-2-ylmethyl)ethanamine?
The InChIKey is XWPLRSZPSDPVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-11(12-5-4-6-13(15)9-12)16-10-14-7-2-3-8-17-14/h4-6,9,11,14,16H,2-3,7-8,10H2,1H3.
What are the key properties of 1-(3-bromophenyl)-N-(oxan-2-ylmethyl)ethanamine?
1-(3-bromophenyl)-N-(oxan-2-ylmethyl)ethanamine has a molecular weight of 298.22 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-(oxan-2-ylmethyl)ethanamine is sourced from PubChem (CID 54949073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).