1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine

C17H26BrNO — CID 104657479

IUPAC1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine
SMILESCCOc1ccc(C(NC)C2CCCCCC2)cc1Br
InChIInChI=1S/C17H26BrNO/c1-3-20-16-11-10-14(12-15(16)18)17(19-2)13-8-6-4-5-7-9-13/h10-13,17,19H,3-9H2,1-2H3
InChIKeyIMCBUKPDRZLZTL-UHFFFAOYSA-N
MW340.31 g/mol
LogP5.08
Rot. Bonds5

About 1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine

1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine (PubChem CID 104657479) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine
PubChem CID104657479
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC Name1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine
SMILESCCOc1ccc(C(NC)C2CCCCCC2)cc1Br
InChIInChI=1S/C17H26BrNO/c1-3-20-16-11-10-14(12-15(16)18)17(19-2)13-8-6-4-5-7-9-13/h10-13,17,19H,3-9H2,1-2H3
InChIKeyIMCBUKPDRZLZTL-UHFFFAOYSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.31
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 104657499
[bromo-(3-bromo-4-ethoxyphenyl)methyl]cyclooctane
CID 104661662
1-(3-bromo-4-ethoxyphenyl)-N-methyl-1-(oxan-2-yl)methanamine
CID 104657440
1-(3-bromo-4-chlorophenyl)-1-cyclohexyl-N-methylmethanamine
CID 113337112
N-[(3-bromo-4-propoxyphenyl)-cyclohexylmethyl]ethanamine
CID 104658059
N-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine
CID 104657639
N-[(3-bromo-4-methoxyphenyl)-cyclooctylmethyl]ethanamine
CID 65018549
1-(4-bromo-3-methylphenyl)-1-cycloheptyl-N-methylmethanamine
CID 105027806
N-[(3-bromo-4-propoxyphenyl)-cyclobutylmethyl]propan-1-amine
CID 104658099
1-cyclopentyl-1-(2-ethoxyphenyl)-N-methylmethanamine
CID 62801897
1-cycloheptyl-1-(3,4-diethylphenyl)-N-methylmethanamine
CID 115482256
N-[(3-bromo-4-ethoxyphenyl)-(oxolan-3-yl)methyl]ethanamine
CID 104657640

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine?
The IUPAC name of 1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine (CID 104657479) is 1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine.
What is the SMILES notation for 1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine?
The canonical SMILES for 1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine is CCOc1ccc(C(NC)C2CCCCCC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine?
The InChIKey is IMCBUKPDRZLZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-3-20-16-11-10-14(12-15(16)18)17(19-2)13-8-6-4-5-7-9-13/h10-13,17,19H,3-9H2,1-2H3.
What are the key properties of 1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine?
1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine has a molecular weight of 340.31 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine is sourced from PubChem (CID 104657479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).