N-[(3-bromo-4-methoxyphenyl)-cyclooctylmethyl]ethanamine

C18H28BrNO — CID 65018549

IUPACN-[(3-bromo-4-methoxyphenyl)-cyclooctylmethyl]ethanamine
SMILESCCNC(c1ccc(OC)c(Br)c1)C1CCCCCCC1
InChIInChI=1S/C18H28BrNO/c1-3-20-18(14-9-7-5-4-6-8-10-14)15-11-12-17(21-2)16(19)13-15/h11-14,18,20H,3-10H2,1-2H3
InChIKeyLXBDZMZWNQWICN-UHFFFAOYSA-N
MW354.33 g/mol
LogP5.47
Rot. Bonds5

About N-[(3-bromo-4-methoxyphenyl)-cyclooctylmethyl]ethanamine

N-[(3-bromo-4-methoxyphenyl)-cyclooctylmethyl]ethanamine (PubChem CID 65018549) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)-cyclooctylmethyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)-cyclooctylmethyl]ethanamine
PubChem CID65018549
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC NameN-[(3-bromo-4-methoxyphenyl)-cyclooctylmethyl]ethanamine
SMILESCCNC(c1ccc(OC)c(Br)c1)C1CCCCCCC1
InChIInChI=1S/C18H28BrNO/c1-3-20-18(14-9-7-5-4-6-8-10-14)15-11-12-17(21-2)16(19)13-15/h11-14,18,20H,3-10H2,1-2H3
InChIKeyLXBDZMZWNQWICN-UHFFFAOYSA-N
XLogP5.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.33
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[cycloheptyl-(3,4-dimethoxyphenyl)methyl]ethanamine
CID 62587576
N-[(3-bromo-4-methoxyphenyl)-(oxan-4-yl)methyl]ethanamine
CID 55131786
N-[(3-bromo-4-propoxyphenyl)-cyclohexylmethyl]ethanamine
CID 104658059
N-[cycloheptyl-(3-methoxy-4-methylphenyl)methyl]ethanamine
CID 105027735
N-[cyclohexyl-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 114981149
N-[(3-bromo-4-fluorophenyl)-cyclohexylmethyl]ethanamine
CID 79747514
N-[cycloheptyl-(3,4-dimethylphenyl)methyl]ethanamine
CID 63507724
[bromo-(3-bromo-4-methoxyphenyl)methyl]cycloheptane
CID 63435662
N-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine
CID 104657639
1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine
CID 104657479
(S)-(3-bromo-4-methoxyphenyl)-cyclohexylmethanamine
CID 29010450
N-[(2-bromo-4-methoxyphenyl)-cyclohexylmethyl]ethanamine
CID 60787800

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)-cyclooctylmethyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)-cyclooctylmethyl]ethanamine (CID 65018549) is N-[(3-bromo-4-methoxyphenyl)-cyclooctylmethyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)-cyclooctylmethyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)-cyclooctylmethyl]ethanamine is CCNC(c1ccc(OC)c(Br)c1)C1CCCCCCC1.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)-cyclooctylmethyl]ethanamine?
The InChIKey is LXBDZMZWNQWICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-3-20-18(14-9-7-5-4-6-8-10-14)15-11-12-17(21-2)16(19)13-15/h11-14,18,20H,3-10H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)-cyclooctylmethyl]ethanamine?
N-[(3-bromo-4-methoxyphenyl)-cyclooctylmethyl]ethanamine has a molecular weight of 354.33 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)-cyclooctylmethyl]ethanamine is sourced from PubChem (CID 65018549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).