N-[(2-bromophenyl)methyl]-1-(1,3-dioxan-4-yl)methanamine

C12H16BrNO2 — CID 81102425

IUPACN-[(2-bromophenyl)methyl]-1-(1,3-dioxan-4-yl)methanamine
SMILESBrc1ccccc1CNCC1CCOCO1
InChIInChI=1S/C12H16BrNO2/c13-12-4-2-1-3-10(12)7-14-8-11-5-6-15-9-16-11/h1-4,11,14H,5-9H2
InChIKeyYKLRKYFKOBLGHK-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.30
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-1-(1,3-dioxan-4-yl)methanamine

N-[(2-bromophenyl)methyl]-1-(1,3-dioxan-4-yl)methanamine (PubChem CID 81102425) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-1-(1,3-dioxan-4-yl)methanamine.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-1-(1,3-dioxan-4-yl)methanamine
PubChem CID81102425
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC NameN-[(2-bromophenyl)methyl]-1-(1,3-dioxan-4-yl)methanamine
SMILESBrc1ccccc1CNCC1CCOCO1
InChIInChI=1S/C12H16BrNO2/c13-12-4-2-1-3-10(12)7-14-8-11-5-6-15-9-16-11/h1-4,11,14H,5-9H2
InChIKeyYKLRKYFKOBLGHK-UHFFFAOYSA-N
XLogP2.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-dioxan-4-yl)-N-[[2-(methoxymethyl)phenyl]methyl]methanamine
CID 81102296
1-(1,3-dioxan-4-yl)-N-[(5-ethylthiophen-2-yl)methyl]methanamine
CID 106011037
N-[(2-bromophenyl)methyl]-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896978
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(2-bromophenyl)methyl]methanamine
CID 78943223
N-[(2-bromophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 63451692
4-bromo-N-(1,3-dioxan-4-ylmethyl)aniline
CID 78997204
N-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 81495268
1-(1,3-dioxan-4-yl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine
CID 81102183
1-(1,3-dioxan-4-yl)-N-[(4-nitrophenyl)methyl]methanamine
CID 81101193
1-cyclopropyl-N-(1,3-dioxan-4-ylmethyl)methanamine
CID 81101660
N-[(2,5-dibromophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 114369310
N-(1,3-dioxan-4-ylmethyl)-2-(furan-2-yl)ethanamine
CID 81102042

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-1-(1,3-dioxan-4-yl)methanamine?
The IUPAC name of N-[(2-bromophenyl)methyl]-1-(1,3-dioxan-4-yl)methanamine (CID 81102425) is N-[(2-bromophenyl)methyl]-1-(1,3-dioxan-4-yl)methanamine.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-1-(1,3-dioxan-4-yl)methanamine?
The canonical SMILES for N-[(2-bromophenyl)methyl]-1-(1,3-dioxan-4-yl)methanamine is Brc1ccccc1CNCC1CCOCO1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-1-(1,3-dioxan-4-yl)methanamine?
The InChIKey is YKLRKYFKOBLGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c13-12-4-2-1-3-10(12)7-14-8-11-5-6-15-9-16-11/h1-4,11,14H,5-9H2.
What are the key properties of N-[(2-bromophenyl)methyl]-1-(1,3-dioxan-4-yl)methanamine?
N-[(2-bromophenyl)methyl]-1-(1,3-dioxan-4-yl)methanamine has a molecular weight of 286.17 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-1-(1,3-dioxan-4-yl)methanamine is sourced from PubChem (CID 81102425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).