N-[(5-bromo-2-methoxyphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine

C16H24BrNO2 — CID 81330322

IUPACN-[(5-bromo-2-methoxyphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)ccc1OC)C1CCC(C)O1
InChIInChI=1S/C16H24BrNO2/c1-4-9-18-16(15-7-5-11(2)20-15)13-10-12(17)6-8-14(13)19-3/h6,8,10-11,15-16,18H,4-5,7,9H2,1-3H3
InChIKeyIKUBLTUKEWUMQH-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.07
Rot. Bonds6

About N-[(5-bromo-2-methoxyphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine

N-[(5-bromo-2-methoxyphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine (PubChem CID 81330322) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
PubChem CID81330322
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC NameN-[(5-bromo-2-methoxyphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)ccc1OC)C1CCC(C)O1
InChIInChI=1S/C16H24BrNO2/c1-4-9-18-16(15-7-5-11(2)20-15)13-10-12(17)6-8-14(13)19-3/h6,8,10-11,15-16,18H,4-5,7,9H2,1-3H3
InChIKeyIKUBLTUKEWUMQH-UHFFFAOYSA-N
XLogP4.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]propan-1-amine
CID 43493938
N-[(4-methoxy-3,5-dimethylphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 83045842
N-[(2,3-difluoro-4-methylphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 107515367
N-[(1-ethyl-4-methoxypyrazol-5-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 105047858
N-[(4,5-dibromothiophen-2-yl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 81330145
N-[(3,5-dimethylphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 115796924
1-(5-bromo-2-methoxyphenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 43493922
N-[(5-bromo-2-methoxyphenyl)-(furan-2-yl)methyl]propan-1-amine
CID 43493888
1-(5-bromo-2-methoxyphenyl)-2,2,3,3,3-pentafluoro-N-propylpropan-1-amine
CID 43493898
N-[(3-fluoro-4-pyridinyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 105038262
N-[(5-bromo-2-methoxyphenyl)-(5-methylfuran-3-yl)methyl]propan-1-amine
CID 114820042
N-[(4-methoxy-2-methylphenyl)-(5-methyloxolan-2-yl)methyl]ethanamine
CID 81330427

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine (CID 81330322) is N-[(5-bromo-2-methoxyphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine is CCCNC(c1cc(Br)ccc1OC)C1CCC(C)O1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine?
The InChIKey is IKUBLTUKEWUMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-4-9-18-16(15-7-5-11(2)20-15)13-10-12(17)6-8-14(13)19-3/h6,8,10-11,15-16,18H,4-5,7,9H2,1-3H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine?
N-[(5-bromo-2-methoxyphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine has a molecular weight of 342.28 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 81330322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).