3-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-one

C14H18BrNO2 — CID 103057852

IUPAC3-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-one
SMILESCN(Cc1cccc(Br)c1)CC1COCCC1=O
InChIInChI=1S/C14H18BrNO2/c1-16(8-11-3-2-4-13(15)7-11)9-12-10-18-6-5-14(12)17/h2-4,7,12H,5-6,8-10H2,1H3
InChIKeyDLWTWYPGECJZFC-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.49
Rot. Bonds4

About 3-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-one

3-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-one (PubChem CID 103057852) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-one.

Molecular Properties

Compound Name3-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-one
PubChem CID103057852
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name3-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-one
SMILESCN(Cc1cccc(Br)c1)CC1COCCC1=O
InChIInChI=1S/C14H18BrNO2/c1-16(8-11-3-2-4-13(15)7-11)9-12-10-18-6-5-14(12)17/h2-4,7,12H,5-6,8-10H2,1H3
InChIKeyDLWTWYPGECJZFC-UHFFFAOYSA-N
XLogP2.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3-bromophenyl)methyl-methylamino]methyl]cyclohexan-1-one
CID 62615283
3-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxan-4-one
CID 103057820
N-[(3-bromophenyl)methyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 63711588
3-[[(3-bromophenyl)methyl-methylamino]methyl]-N-ethyloxan-4-amine
CID 103059502
3-[[benzyl(ethyl)amino]methyl]oxan-4-one
CID 103057652
N-[(3-bromophenyl)methyl]-1-cyclopentyl-N-methylmethanamine
CID 55151680
3-[(dimethylamino)methyl]oxan-4-one
CID 15050158
3-[[2-(dimethylamino)ethyl-methylamino]methyl]oxan-4-one
CID 103058009
3-[[cyclopropylmethyl(methyl)amino]methyl]oxan-4-one
CID 103057758
2-[[(3-chlorophenyl)methyl-methylamino]methyl]cyclopentan-1-one
CID 55094732
N-[(3-bromophenyl)methyl]-N-methyl-1-(4-methylpyrrolidin-3-yl)methanamine
CID 63716370
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-4-methylcyclohexan-1-one
CID 62612853

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-one?
The IUPAC name of 3-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-one (CID 103057852) is 3-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-one.
What is the SMILES notation for 3-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-one?
The canonical SMILES for 3-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-one is CN(Cc1cccc(Br)c1)CC1COCCC1=O.
What is the InChIKey of 3-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-one?
The InChIKey is DLWTWYPGECJZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-16(8-11-3-2-4-13(15)7-11)9-12-10-18-6-5-14(12)17/h2-4,7,12H,5-6,8-10H2,1H3.
What are the key properties of 3-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-one?
3-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-one has a molecular weight of 312.21 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-bromophenyl)methyl-methylamino]methyl]oxan-4-one is sourced from PubChem (CID 103057852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).