N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(cyclohexen-1-yl)ethanamine

C19H28BrNO2 — CID 66535550

IUPACN-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESCCCOc1cc(Br)c(CNCCC2=CCCCC2)cc1OC
InChIInChI=1S/C19H28BrNO2/c1-3-11-23-19-13-17(20)16(12-18(19)22-2)14-21-10-9-15-7-5-4-6-8-15/h7,12-13,21H,3-6,8-11,14H2,1-2H3
InChIKeyJCVSQLWAOOPZIK-UHFFFAOYSA-N
MW382.34 g/mol
LogP5.23
Rot. Bonds9

About N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(cyclohexen-1-yl)ethanamine

N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(cyclohexen-1-yl)ethanamine (PubChem CID 66535550) has the molecular formula C19H28BrNO2 and a molecular weight of 382.34 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(cyclohexen-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
PubChem CID66535550
Molecular FormulaC19H28BrNO2
Molecular Weight382.34 g/mol
Exact Mass381.13
IUPAC NameN-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESCCCOc1cc(Br)c(CNCCC2=CCCCC2)cc1OC
InChIInChI=1S/C19H28BrNO2/c1-3-11-23-19-13-17(20)16(12-18(19)22-2)14-21-10-9-15-7-5-4-6-8-15/h7,12-13,21H,3-6,8-11,14H2,1-2H3
InChIKeyJCVSQLWAOOPZIK-UHFFFAOYSA-N
XLogP5.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.34
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66535369
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66532788
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66538759
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66533721
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66533900
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]cyclohexanamine
CID 66535507
N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66530230
2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 18778647
4-[[(2-bromo-5-methoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid
CID 66535633
4-bromo-2-methoxy-5-[[2-(4-propoxyphenyl)ethylamino]methyl]phenol
CID 22081240
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine
CID 113465465
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66535689

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(cyclohexen-1-yl)ethanamine?
The IUPAC name of N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(cyclohexen-1-yl)ethanamine (CID 66535550) is N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(cyclohexen-1-yl)ethanamine.
What is the SMILES notation for N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(cyclohexen-1-yl)ethanamine?
The canonical SMILES for N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(cyclohexen-1-yl)ethanamine is CCCOc1cc(Br)c(CNCCC2=CCCCC2)cc1OC.
What is the InChIKey of N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(cyclohexen-1-yl)ethanamine?
The InChIKey is JCVSQLWAOOPZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrNO2/c1-3-11-23-19-13-17(20)16(12-18(19)22-2)14-21-10-9-15-7-5-4-6-8-15/h7,12-13,21H,3-6,8-11,14H2,1-2H3.
What are the key properties of N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(cyclohexen-1-yl)ethanamine?
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(cyclohexen-1-yl)ethanamine has a molecular weight of 382.34 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(cyclohexen-1-yl)ethanamine is sourced from PubChem (CID 66535550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).