N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]cycloheptanamine

C18H27NO2 — CID 4721038

IUPACN-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]cycloheptanamine
SMILESC=CCOc1ccc(CNC2CCCCCC2)cc1OC
InChIInChI=1S/C18H27NO2/c1-3-12-21-17-11-10-15(13-18(17)20-2)14-19-16-8-6-4-5-7-9-16/h3,10-11,13,16,19H,1,4-9,12,14H2,2H3
InChIKeyWPIKQIRKEJNPKD-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.07
Rot. Bonds7

About N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]cycloheptanamine

N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]cycloheptanamine (PubChem CID 4721038) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]cycloheptanamine
PubChem CID4721038
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC NameN-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]cycloheptanamine
SMILESC=CCOc1ccc(CNC2CCCCCC2)cc1OC
InChIInChI=1S/C18H27NO2/c1-3-12-21-17-11-10-15(13-18(17)20-2)14-19-16-8-6-4-5-7-9-16/h3,10-11,13,16,19H,1,4-9,12,14H2,2H3
InChIKeyWPIKQIRKEJNPKD-UHFFFAOYSA-N
XLogP4.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(cyclopentylmethoxy)-3-methoxyphenyl]methyl]cyclopropanamine
CID 61344979
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclohexanamine
CID 4722533
N-[(4-chloro-3-methoxyphenyl)methyl]cyclooctanamine
CID 21435425
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopentanamine
CID 4719319
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]cycloheptanamine;hydrochloride
CID 17294388
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 119127354
N-[[3-methoxy-4-(4-methoxybutoxy)phenyl]methyl]cyclopropanamine
CID 104646908
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-prop-2-enylpiperidin-4-amine
CID 119124222
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methylpiperidin-4-amine
CID 43215907
N-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]cyclopentanamine
CID 2199602
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17294662
N-[(3,4-dimethoxyphenyl)methyl]-4,4-dimethylcycloheptan-1-amine
CID 65082764

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]cycloheptanamine?
The IUPAC name of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]cycloheptanamine (CID 4721038) is N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]cycloheptanamine.
What is the SMILES notation for N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]cycloheptanamine?
The canonical SMILES for N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]cycloheptanamine is C=CCOc1ccc(CNC2CCCCCC2)cc1OC.
What is the InChIKey of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]cycloheptanamine?
The InChIKey is WPIKQIRKEJNPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-12-21-17-11-10-15(13-18(17)20-2)14-19-16-8-6-4-5-7-9-16/h3,10-11,13,16,19H,1,4-9,12,14H2,2H3.
What are the key properties of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]cycloheptanamine?
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]cycloheptanamine has a molecular weight of 289.42 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]cycloheptanamine is sourced from PubChem (CID 4721038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).