N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine

C14H20BrNO — CID 47646761

IUPACN-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
SMILESCCN(Cc1cccc(Br)c1)CC1CCCO1
InChIInChI=1S/C14H20BrNO/c1-2-16(11-14-7-4-8-17-14)10-12-5-3-6-13(15)9-12/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3
InChIKeyISJNQESMJWZMAQ-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.45
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine

N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine (PubChem CID 47646761) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
PubChem CID47646761
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC NameN-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
SMILESCCN(Cc1cccc(Br)c1)CC1CCCO1
InChIInChI=1S/C14H20BrNO/c1-2-16(11-14-7-4-8-17-14)10-12-5-3-6-13(15)9-12/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3
InChIKeyISJNQESMJWZMAQ-UHFFFAOYSA-N
XLogP3.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76904078
4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 43458835
N-[(3-bromophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
CID 79715386
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-methoxyaniline
CID 61433743
N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 47646762
N-[(3-bromophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 103815711
4-[[ethyl(oxan-2-ylmethyl)amino]methyl]aniline
CID 43591939
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzoic acid
CID 107880699
N-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[ethyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]benzamide
CID 95208727
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]pyridin-2-amine
CID 62182826
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879246
3-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-N-pyrazin-2-ylbenzamide
CID 50973491

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine (CID 47646761) is N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine is CCN(Cc1cccc(Br)c1)CC1CCCO1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine?
The InChIKey is ISJNQESMJWZMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-2-16(11-14-7-4-8-17-14)10-12-5-3-6-13(15)9-12/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine?
N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine has a molecular weight of 298.22 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine is sourced from PubChem (CID 47646761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).