1-[3-bromo-4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]-N-methylmethanamine

C17H26BrNO — CID 102773703

IUPAC1-[3-bromo-4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(COC2CCC(C)C(C)C2)c(Br)c1
InChIInChI=1S/C17H26BrNO/c1-12-4-7-16(8-13(12)2)20-11-15-6-5-14(10-19-3)9-17(15)18/h5-6,9,12-13,16,19H,4,7-8,10-11H2,1-3H3
InChIKeyFJKBXALFXYQDQP-UHFFFAOYSA-N
MW340.31 g/mol
LogP4.51
Rot. Bonds5

About 1-[3-bromo-4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]-N-methylmethanamine

1-[3-bromo-4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]-N-methylmethanamine (PubChem CID 102773703) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is 1-[3-bromo-4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]-N-methylmethanamine
PubChem CID102773703
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC Name1-[3-bromo-4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(COC2CCC(C)C(C)C2)c(Br)c1
InChIInChI=1S/C17H26BrNO/c1-12-4-7-16(8-13(12)2)20-11-15-6-5-14(10-19-3)9-17(15)18/h5-6,9,12-13,16,19H,4,7-8,10-11H2,1-3H3
InChIKeyFJKBXALFXYQDQP-UHFFFAOYSA-N
XLogP4.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline
CID 114380858
1-[3-bromo-4-(2-cyclobutylethoxymethyl)phenyl]-N-methylmethanamine
CID 106206004
1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine
CID 102772617
N-[[3-bromo-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methyl]ethanamine
CID 102772256
N-[[3-bromo-4-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine
CID 64737947
1-[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]-N-methylmethanamine
CID 64739555
1-[3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-N-methylmethanamine
CID 102772439
2-bromo-4-fluoro-1-[(4-methylcyclohexyl)oxymethyl]benzene
CID 63457702
1-[3-bromo-4-[(3,4-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine
CID 102773000
1-[3-[(3-ethylcyclohexyl)oxymethyl]-4-fluorophenyl]-N-methylmethanamine
CID 107457742
1-[3-bromo-4-(2-piperidin-1-ylethoxymethyl)phenyl]-N-methylmethanamine
CID 102773097
1-bromo-3-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzene
CID 79702210

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-bromo-4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]-N-methylmethanamine (CID 102773703) is 1-[3-bromo-4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-bromo-4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-bromo-4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]-N-methylmethanamine is CNCc1ccc(COC2CCC(C)C(C)C2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]-N-methylmethanamine?
The InChIKey is FJKBXALFXYQDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-12-4-7-16(8-13(12)2)20-11-15-6-5-14(10-19-3)9-17(15)18/h5-6,9,12-13,16,19H,4,7-8,10-11H2,1-3H3.
What are the key properties of 1-[3-bromo-4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]-N-methylmethanamine?
1-[3-bromo-4-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]-N-methylmethanamine has a molecular weight of 340.31 g/mol, XLogP of 4.51, 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-[(3,4-dimethylcyclohexyl)oxymethyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 102773703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).