3-[[(2-bromophenyl)methyl-methylamino]methyl]oxan-4-amine

C14H21BrN2O — CID 103059515

IUPAC3-[[(2-bromophenyl)methyl-methylamino]methyl]oxan-4-amine
SMILESCN(Cc1ccccc1Br)CC1COCCC1N
InChIInChI=1S/C14H21BrN2O/c1-17(8-11-4-2-3-5-13(11)15)9-12-10-18-7-6-14(12)16/h2-5,12,14H,6-10,16H2,1H3
InChIKeyYOJLLAZTTMFHDI-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.24
Rot. Bonds4

About 3-[[(2-bromophenyl)methyl-methylamino]methyl]oxan-4-amine

3-[[(2-bromophenyl)methyl-methylamino]methyl]oxan-4-amine (PubChem CID 103059515) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 3-[[(2-bromophenyl)methyl-methylamino]methyl]oxan-4-amine.

Molecular Properties

Compound Name3-[[(2-bromophenyl)methyl-methylamino]methyl]oxan-4-amine
PubChem CID103059515
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name3-[[(2-bromophenyl)methyl-methylamino]methyl]oxan-4-amine
SMILESCN(Cc1ccccc1Br)CC1COCCC1N
InChIInChI=1S/C14H21BrN2O/c1-17(8-11-4-2-3-5-13(11)15)9-12-10-18-7-6-14(12)16/h2-5,12,14H,6-10,16H2,1H3
InChIKeyYOJLLAZTTMFHDI-UHFFFAOYSA-N
XLogP2.24
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(oxan-4-yl)pyrrolidin-3-amine
CID 137658035
(2-Bromobenzyl)(2-methoxy-1-methylethyl)amine
CID 2850590
N-[1-[(2-bromophenyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]acetamide
CID 156601732
[1-[(2-Bromophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]methanol
CID 156602320
[1-[(4-Bromophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]methanol
CID 156602321
N-[(3-bromo-4-fluorophenyl)methyl]oxan-4-amine
CID 43609892
N-[(3-bromo-4-fluorophenyl)methyl]-2,6-dimethyloxan-4-amine
CID 66670157
N-[(2-bromo-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 28584567
N-[(2-bromo-4-fluorophenyl)methyl]-3-ethoxypropan-1-amine
CID 28584590
N-[(2-bromophenyl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 43435216
N-[(5-bromo-2-fluorophenyl)methyl]oxan-4-amine
CID 43609715
N-[(4-bromo-2-fluorophenyl)methyl]oxan-4-amine
CID 43609870

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-bromophenyl)methyl-methylamino]methyl]oxan-4-amine?
The IUPAC name of 3-[[(2-bromophenyl)methyl-methylamino]methyl]oxan-4-amine (CID 103059515) is 3-[[(2-bromophenyl)methyl-methylamino]methyl]oxan-4-amine.
What is the SMILES notation for 3-[[(2-bromophenyl)methyl-methylamino]methyl]oxan-4-amine?
The canonical SMILES for 3-[[(2-bromophenyl)methyl-methylamino]methyl]oxan-4-amine is CN(Cc1ccccc1Br)CC1COCCC1N.
What is the InChIKey of 3-[[(2-bromophenyl)methyl-methylamino]methyl]oxan-4-amine?
The InChIKey is YOJLLAZTTMFHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-17(8-11-4-2-3-5-13(11)15)9-12-10-18-7-6-14(12)16/h2-5,12,14H,6-10,16H2,1H3.
What are the key properties of 3-[[(2-bromophenyl)methyl-methylamino]methyl]oxan-4-amine?
3-[[(2-bromophenyl)methyl-methylamino]methyl]oxan-4-amine has a molecular weight of 313.24 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-bromophenyl)methyl-methylamino]methyl]oxan-4-amine is sourced from PubChem (CID 103059515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).