[1-(aminomethyl)cycloheptyl]-(3,5-dimethoxyphenyl)methanone

C17H25NO3 — CID 116602135

IUPAC[1-(aminomethyl)cycloheptyl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)C2(CN)CCCCCC2)c1
InChIInChI=1S/C17H25NO3/c1-20-14-9-13(10-15(11-14)21-2)16(19)17(12-18)7-5-3-4-6-8-17/h9-11H,3-8,12,18H2,1-2H3
InChIKeyPLWWYSQUWGOCDL-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.19
Rot. Bonds5

About [1-(aminomethyl)cycloheptyl]-(3,5-dimethoxyphenyl)methanone

[1-(aminomethyl)cycloheptyl]-(3,5-dimethoxyphenyl)methanone (PubChem CID 116602135) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is [1-(aminomethyl)cycloheptyl]-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(aminomethyl)cycloheptyl]-(3,5-dimethoxyphenyl)methanone
PubChem CID116602135
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name[1-(aminomethyl)cycloheptyl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)C2(CN)CCCCCC2)c1
InChIInChI=1S/C17H25NO3/c1-20-14-9-13(10-15(11-14)21-2)16(19)17(12-18)7-5-3-4-6-8-17/h9-11H,3-8,12,18H2,1-2H3
InChIKeyPLWWYSQUWGOCDL-UHFFFAOYSA-N
XLogP3.19
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(aminomethyl)cyclopentyl]-(3,5-dimethoxyphenyl)methanone
CID 116600946
[1-(aminomethyl)cyclohexyl]-(4-methylphenyl)methanone
CID 116600553
[1-(aminomethyl)cycloheptyl]-(5-ethoxy-3-pyridinyl)methanone
CID 116602231
[1-(aminomethyl)cycloheptyl]-(3,4-difluorophenyl)methanone
CID 116602023
1-(aminomethyl)-N-(3,5-dimethoxyphenyl)cyclobutane-1-carboxamide
CID 80588722
[1-(aminomethyl)cyclohexyl]-(4-methoxy-2,5-dimethylphenyl)methanone
CID 116600667
1-(aminomethyl)-N-(4-methoxy-2-methylphenyl)cyclohexane-1-carboxamide
CID 62870974
[1-(aminomethyl)-4-methylcyclohexyl]-(4-methoxyphenyl)methanone
CID 116604118
[1-(aminomethyl)cyclopropyl]-(3-ethoxyphenyl)methanone
CID 116601381
[1-(aminomethyl)cyclohexyl]-(2-methoxy-3,4-dimethylphenyl)methanone
CID 103434920
[1-(aminomethyl)cyclohexyl]-(2-methylquinolin-6-yl)methanone
CID 116600622
[1-(aminomethyl)cyclobutyl]-phenylmethanone
CID 116600332

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)cycloheptyl]-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of [1-(aminomethyl)cycloheptyl]-(3,5-dimethoxyphenyl)methanone (CID 116602135) is [1-(aminomethyl)cycloheptyl]-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [1-(aminomethyl)cycloheptyl]-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for [1-(aminomethyl)cycloheptyl]-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)C2(CN)CCCCCC2)c1.
What is the InChIKey of [1-(aminomethyl)cycloheptyl]-(3,5-dimethoxyphenyl)methanone?
The InChIKey is PLWWYSQUWGOCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-20-14-9-13(10-15(11-14)21-2)16(19)17(12-18)7-5-3-4-6-8-17/h9-11H,3-8,12,18H2,1-2H3.
What are the key properties of [1-(aminomethyl)cycloheptyl]-(3,5-dimethoxyphenyl)methanone?
[1-(aminomethyl)cycloheptyl]-(3,5-dimethoxyphenyl)methanone has a molecular weight of 291.39 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)cycloheptyl]-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 116602135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).