N-[[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine

C17H26BrNO — CID 64739556

IUPACN-[[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine
SMILESCCNCc1cccc(Br)c1OC1CCC(C)C(C)C1
InChIInChI=1S/C17H26BrNO/c1-4-19-11-14-6-5-7-16(18)17(14)20-15-9-8-12(2)13(3)10-15/h5-7,12-13,15,19H,4,8-11H2,1-3H3
InChIKeyNGRYQDBLMMRDNF-UHFFFAOYSA-N
MW340.31 g/mol
LogP4.76
Rot. Bonds5

About N-[[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine

N-[[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine (PubChem CID 64739556) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is N-[[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine
PubChem CID64739556
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC NameN-[[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine
SMILESCCNCc1cccc(Br)c1OC1CCC(C)C(C)C1
InChIInChI=1S/C17H26BrNO/c1-4-19-11-14-6-5-7-16(18)17(14)20-15-9-8-12(2)13(3)10-15/h5-7,12-13,15,19H,4,8-11H2,1-3H3
InChIKeyNGRYQDBLMMRDNF-UHFFFAOYSA-N
XLogP4.76
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 ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]-N-methylmethanamine
CID 64739555
N-[[2-(3,4-dimethylcyclohexyl)oxy-3-methylphenyl]methyl]ethanamine
CID 115952581
N-[[3-bromo-2-(oxan-4-yloxy)phenyl]methyl]ethanamine
CID 63936416
N-[[3-bromo-2-(oxan-3-yloxy)phenyl]methyl]ethanamine
CID 107134326
N-[[5-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine
CID 64739355
N-[[3-bromo-4-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine
CID 64737947
N-[[2-chloro-6-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine
CID 114319168
N-[[2-(4-ethylcyclohexyl)oxy-3-methylphenyl]methyl]ethanamine
CID 115952728
N-[[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine
CID 61390576
N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine
CID 55133993
2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 61390059
N-[[3-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine
CID 61390095

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine (CID 64739556) is N-[[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine is CCNCc1cccc(Br)c1OC1CCC(C)C(C)C1.
What is the InChIKey of N-[[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine?
The InChIKey is NGRYQDBLMMRDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-4-19-11-14-6-5-7-16(18)17(14)20-15-9-8-12(2)13(3)10-15/h5-7,12-13,15,19H,4,8-11H2,1-3H3.
What are the key properties of N-[[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine?
N-[[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine has a molecular weight of 340.31 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine is sourced from PubChem (CID 64739556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).