1-(3-bromo-4-propoxyphenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine

C18H28BrNO — CID 106827181

IUPAC1-(3-bromo-4-propoxyphenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine
SMILESCCCOc1ccc(C(NC)C2(C)CCCCC2)cc1Br
InChIInChI=1S/C18H28BrNO/c1-4-12-21-16-9-8-14(13-15(16)19)17(20-3)18(2)10-6-5-7-11-18/h8-9,13,17,20H,4-7,10-12H2,1-3H3
InChIKeyJBOCFAMHJYPESG-UHFFFAOYSA-N
MW354.33 g/mol
LogP5.47
Rot. Bonds6

About 1-(3-bromo-4-propoxyphenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine

1-(3-bromo-4-propoxyphenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine (PubChem CID 106827181) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is 1-(3-bromo-4-propoxyphenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine.

Molecular Properties

Compound Name1-(3-bromo-4-propoxyphenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine
PubChem CID106827181
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC Name1-(3-bromo-4-propoxyphenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine
SMILESCCCOc1ccc(C(NC)C2(C)CCCCC2)cc1Br
InChIInChI=1S/C18H28BrNO/c1-4-12-21-16-9-8-14(13-15(16)19)17(20-3)18(2)10-6-5-7-11-18/h8-9,13,17,20H,4-7,10-12H2,1-3H3
InChIKeyJBOCFAMHJYPESG-UHFFFAOYSA-N
XLogP5.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

2-bromo-4-[bromo-(1-methylcyclohexyl)methyl]-1-propoxybenzene
CID 106828645
N-methyl-1-(1-methylcyclohexyl)-1-(4-propoxyphenyl)methanamine
CID 106830052
1-(3-bromo-4-fluorophenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine
CID 106827094
1-(3,4-dimethoxyphenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine
CID 106826825
2-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methyloxolane
CID 113438441
N-methyl-1-(1-methylcyclopentyl)-1-(5-propoxy-3-pyridinyl)methanamine
CID 105026977
N-[(3-bromo-4-propoxyphenyl)-cyclohexylmethyl]ethanamine
CID 104658059
1-(3-ethoxyphenyl)-N-methyl-1-(1-methylcyclopentyl)methanamine
CID 105022410
1-[3-bromo-4-(2-propoxyethoxy)phenyl]-N-methylethanamine
CID 55233854
N-[(3-bromo-4-fluorophenyl)-(1-methylcyclohexyl)methyl]propan-1-amine
CID 106827096
2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene
CID 104662081
N-[(3-bromo-4-ethoxyphenyl)-(1-ethylcyclopentyl)methyl]ethanamine
CID 104657609

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-propoxyphenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine?
The IUPAC name of 1-(3-bromo-4-propoxyphenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine (CID 106827181) is 1-(3-bromo-4-propoxyphenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine.
What is the SMILES notation for 1-(3-bromo-4-propoxyphenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine?
The canonical SMILES for 1-(3-bromo-4-propoxyphenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine is CCCOc1ccc(C(NC)C2(C)CCCCC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-propoxyphenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine?
The InChIKey is JBOCFAMHJYPESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-4-12-21-16-9-8-14(13-15(16)19)17(20-3)18(2)10-6-5-7-11-18/h8-9,13,17,20H,4-7,10-12H2,1-3H3.
What are the key properties of 1-(3-bromo-4-propoxyphenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine?
1-(3-bromo-4-propoxyphenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine has a molecular weight of 354.33 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-propoxyphenyl)-N-methyl-1-(1-methylcyclohexyl)methanamine is sourced from PubChem (CID 106827181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).