N-[[1-[(4-bromophenyl)methoxy]-3-methylcyclohexyl]methyl]ethanamine

C17H26BrNO — CID 82831969

IUPACN-[[1-[(4-bromophenyl)methoxy]-3-methylcyclohexyl]methyl]ethanamine
SMILESCCNCC1(OCc2ccc(Br)cc2)CCCC(C)C1
InChIInChI=1S/C17H26BrNO/c1-3-19-13-17(10-4-5-14(2)11-17)20-12-15-6-8-16(18)9-7-15/h6-9,14,19H,3-5,10-13H2,1-2H3
InChIKeyAXXNOQVPVPNTOA-UHFFFAOYSA-N
MW340.31 g/mol
LogP4.52
Rot. Bonds6

About N-[[1-[(4-bromophenyl)methoxy]-3-methylcyclohexyl]methyl]ethanamine

N-[[1-[(4-bromophenyl)methoxy]-3-methylcyclohexyl]methyl]ethanamine (PubChem CID 82831969) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methoxy]-3-methylcyclohexyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methoxy]-3-methylcyclohexyl]methyl]ethanamine
PubChem CID82831969
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC NameN-[[1-[(4-bromophenyl)methoxy]-3-methylcyclohexyl]methyl]ethanamine
SMILESCCNCC1(OCc2ccc(Br)cc2)CCCC(C)C1
InChIInChI=1S/C17H26BrNO/c1-3-19-13-17(10-4-5-14(2)11-17)20-12-15-6-8-16(18)9-7-15/h6-9,14,19H,3-5,10-13H2,1-2H3
InChIKeyAXXNOQVPVPNTOA-UHFFFAOYSA-N
XLogP4.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methoxy]-3-methylcyclohexyl]methyl]ethanamine?
The IUPAC name of N-[[1-[(4-bromophenyl)methoxy]-3-methylcyclohexyl]methyl]ethanamine (CID 82831969) is N-[[1-[(4-bromophenyl)methoxy]-3-methylcyclohexyl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methoxy]-3-methylcyclohexyl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(4-bromophenyl)methoxy]-3-methylcyclohexyl]methyl]ethanamine is CCNCC1(OCc2ccc(Br)cc2)CCCC(C)C1.
What is the InChIKey of N-[[1-[(4-bromophenyl)methoxy]-3-methylcyclohexyl]methyl]ethanamine?
The InChIKey is AXXNOQVPVPNTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-3-19-13-17(10-4-5-14(2)11-17)20-12-15-6-8-16(18)9-7-15/h6-9,14,19H,3-5,10-13H2,1-2H3.
What are the key properties of N-[[1-[(4-bromophenyl)methoxy]-3-methylcyclohexyl]methyl]ethanamine?
N-[[1-[(4-bromophenyl)methoxy]-3-methylcyclohexyl]methyl]ethanamine has a molecular weight of 340.31 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methoxy]-3-methylcyclohexyl]methyl]ethanamine is sourced from PubChem (CID 82831969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).