N-[(2-hept-6-enoxy-3-methylphenyl)methyl]cyclopropanamine

C18H27NO — CID 107006293

IUPACN-[(2-hept-6-enoxy-3-methylphenyl)methyl]cyclopropanamine
SMILESC=CCCCCCOc1c(C)cccc1CNC1CC1
InChIInChI=1S/C18H27NO/c1-3-4-5-6-7-13-20-18-15(2)9-8-10-16(18)14-19-17-11-12-17/h3,8-10,17,19H,1,4-7,11-14H2,2H3
InChIKeySQKNQXQKDPUQAM-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.37
Rot. Bonds10

About N-[(2-hept-6-enoxy-3-methylphenyl)methyl]cyclopropanamine

N-[(2-hept-6-enoxy-3-methylphenyl)methyl]cyclopropanamine (PubChem CID 107006293) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is N-[(2-hept-6-enoxy-3-methylphenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(2-hept-6-enoxy-3-methylphenyl)methyl]cyclopropanamine
PubChem CID107006293
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC NameN-[(2-hept-6-enoxy-3-methylphenyl)methyl]cyclopropanamine
SMILESC=CCCCCCOc1c(C)cccc1CNC1CC1
InChIInChI=1S/C18H27NO/c1-3-4-5-6-7-13-20-18-15(2)9-8-10-16(18)14-19-17-11-12-17/h3,8-10,17,19H,1,4-7,11-14H2,2H3
InChIKeySQKNQXQKDPUQAM-UHFFFAOYSA-N
XLogP4.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-ethoxypropoxy)-3-methylphenyl]methyl]cyclopropanamine
CID 112610027
N-[(2-ethoxy-3-methylphenyl)methyl]cyclopentanamine
CID 97179093
N-[[3-methyl-2-(2-thiophen-2-ylethoxy)phenyl]methyl]cyclopropanamine
CID 115953954
N-[[2-(cyclobutylmethoxy)-3-methylphenyl]methyl]cyclopropanamine
CID 112609988
N-[[2-(ethoxymethoxy)-3-methylphenyl]methyl]cyclopropanamine
CID 112610024
N-[(3-methyl-2-phenylmethoxyphenyl)methyl]cyclopropanamine
CID 112609978
N-[[2-[(Z)-2,3-dichloroprop-2-enoxy]-3-methylphenyl]methyl]cyclopropanamine
CID 112609975
3-[2-[(cyclopropylamino)methyl]-6-methylphenoxy]propane-1,2-diol
CID 112609987
N-[[2-(3,5-dimethylcyclohexyl)oxy-3-methylphenyl]methyl]cyclopropanamine
CID 115953881
N-[[3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]cyclopropanamine
CID 115953912
N-[(2-butoxy-3-fluorophenyl)methyl]cyclopropanamine
CID 112609819
N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006126

Frequently Asked Questions

What is the IUPAC name of N-[(2-hept-6-enoxy-3-methylphenyl)methyl]cyclopropanamine?
The IUPAC name of N-[(2-hept-6-enoxy-3-methylphenyl)methyl]cyclopropanamine (CID 107006293) is N-[(2-hept-6-enoxy-3-methylphenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(2-hept-6-enoxy-3-methylphenyl)methyl]cyclopropanamine?
The canonical SMILES for N-[(2-hept-6-enoxy-3-methylphenyl)methyl]cyclopropanamine is C=CCCCCCOc1c(C)cccc1CNC1CC1.
What is the InChIKey of N-[(2-hept-6-enoxy-3-methylphenyl)methyl]cyclopropanamine?
The InChIKey is SQKNQXQKDPUQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-3-4-5-6-7-13-20-18-15(2)9-8-10-16(18)14-19-17-11-12-17/h3,8-10,17,19H,1,4-7,11-14H2,2H3.
What are the key properties of N-[(2-hept-6-enoxy-3-methylphenyl)methyl]cyclopropanamine?
N-[(2-hept-6-enoxy-3-methylphenyl)methyl]cyclopropanamine has a molecular weight of 273.42 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hept-6-enoxy-3-methylphenyl)methyl]cyclopropanamine is sourced from PubChem (CID 107006293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).