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

C16H24BrNO3 — CID 62718375

IUPACN-[[3-[(3-bromo-4-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(Cc2ccc(OC)c(Br)c2)CCOC1
InChIInChI=1S/C16H24BrNO3/c1-19-8-6-18-11-16(5-7-21-12-16)10-13-3-4-15(20-2)14(17)9-13/h3-4,9,18H,5-8,10-12H2,1-2H3
InChIKeySWHLBBDEZJOKRC-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.64
Rot. Bonds8

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

N-[[3-[(3-bromo-4-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine (PubChem CID 62718375) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is N-[[3-[(3-bromo-4-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-[(3-bromo-4-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine
PubChem CID62718375
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC NameN-[[3-[(3-bromo-4-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1(Cc2ccc(OC)c(Br)c2)CCOC1
InChIInChI=1S/C16H24BrNO3/c1-19-8-6-18-11-16(5-7-21-12-16)10-13-3-4-15(20-2)14(17)9-13/h3-4,9,18H,5-8,10-12H2,1-2H3
InChIKeySWHLBBDEZJOKRC-UHFFFAOYSA-N
XLogP2.64
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[[3-[(4-methylphenyl)methyl]oxolan-3-yl]methyl]ethanamine
CID 62718692
N-[[3-[(4-bromophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine
CID 62720101
N-[[3-[(4-fluoro-2-methylphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine
CID 114348893
2-methoxy-N-[[3-(methoxymethyl)oxolan-3-yl]methyl]ethanamine
CID 103984642
N-[[1-[(3-bromo-4-methoxyphenyl)methyl]cyclopentyl]methyl]-2-methylpropan-1-amine
CID 63508719
N-[[3-[(3,4-dichlorophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine
CID 62719558
N-[[4-[(5-fluoro-2-methylphenyl)methyl]oxan-4-yl]methyl]-2-methoxyethanamine
CID 105374968
1-(3-bromo-4-methoxyphenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
CID 115455659
1-[3-[(5-bromo-2-methoxyphenyl)methyl]oxolan-3-yl]-N-methylmethanamine
CID 62718338
N-[[3-[(3-methylphenyl)methyl]oxolan-3-yl]methyl]propan-1-amine
CID 62719920
5-(3-bromo-4-methoxyphenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 79599332
2-methoxy-N-[[3-(oxan-4-ylmethyl)oxolan-3-yl]methyl]ethanamine
CID 62719768

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-bromo-4-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-[(3-bromo-4-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine (CID 62718375) is N-[[3-[(3-bromo-4-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-[(3-bromo-4-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-[(3-bromo-4-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine is COCCNCC1(Cc2ccc(OC)c(Br)c2)CCOC1.
What is the InChIKey of N-[[3-[(3-bromo-4-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is SWHLBBDEZJOKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-19-8-6-18-11-16(5-7-21-12-16)10-13-3-4-15(20-2)14(17)9-13/h3-4,9,18H,5-8,10-12H2,1-2H3.
What are the key properties of N-[[3-[(3-bromo-4-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine?
N-[[3-[(3-bromo-4-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 358.28 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-bromo-4-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 62718375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).