N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine

C14H20BrNO2 — CID 79365254

IUPACN-[[2-(4-bromophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCOC1c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO2/c1-17-9-7-16-10-12-6-8-18-14(12)11-2-4-13(15)5-3-11/h2-5,12,14,16H,6-10H2,1H3
InChIKeyQJPFPNPBQNSFFW-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.76
Rot. Bonds6

About N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine

N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine (PubChem CID 79365254) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-(4-bromophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine
PubChem CID79365254
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC NameN-[[2-(4-bromophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1CCOC1c1ccc(Br)cc1
InChIInChI=1S/C14H20BrNO2/c1-17-9-7-16-10-12-6-8-18-14(12)11-2-4-13(15)5-3-11/h2-5,12,14,16H,6-10H2,1H3
InChIKeyQJPFPNPBQNSFFW-UHFFFAOYSA-N
XLogP2.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]propan-1-amine
CID 79367591
N-[[2-(4-bromo-3-fluorophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine
CID 81442199
N-[[2-(5-bromo-2-pyridinyl)oxolan-3-yl]methyl]-2-methoxyethanamine
CID 113394148
N-[[2-(2-bromophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine
CID 79365257
N-[[2-(3,5-dimethoxyphenyl)oxolan-3-yl]methyl]-2-methoxyethanamine
CID 79370684
2-methoxy-N-[(2-pyridin-3-yloxolan-3-yl)methyl]ethanamine
CID 79365253
N-[[2-[4-(methoxymethyl)phenyl]oxolan-3-yl]methyl]propan-1-amine
CID 79367501
N-[[2-(3,4-dichlorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine
CID 79365759
N-[[2-(3-chloro-2-fluorophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine
CID 114489396
2-methoxy-N-[(2-thiophen-3-yloxan-3-yl)methyl]ethanamine
CID 79365945
N-[[2-(4-cyclopropylphenyl)oxolan-3-yl]methyl]propan-1-amine
CID 79978075
N-[[2-[4-(methoxymethyl)phenyl]oxolan-3-yl]methyl]ethanamine
CID 79368430

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine (CID 79365254) is N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine is COCCNCC1CCOC1c1ccc(Br)cc1.
What is the InChIKey of N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is QJPFPNPBQNSFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-17-9-7-16-10-12-6-8-18-14(12)11-2-4-13(15)5-3-11/h2-5,12,14,16H,6-10H2,1H3.
What are the key properties of N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine?
N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 314.22 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 79365254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).