1-[1-(aminomethyl)cycloheptyl]-2-(2,5-dichlorophenyl)ethanone

C16H21Cl2NO — CID 116602163

IUPAC1-[1-(aminomethyl)cycloheptyl]-2-(2,5-dichlorophenyl)ethanone
SMILESNCC1(C(=O)Cc2cc(Cl)ccc2Cl)CCCCCC1
InChIInChI=1S/C16H21Cl2NO/c17-13-5-6-14(18)12(9-13)10-15(20)16(11-19)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10-11,19H2
InChIKeyGPORLTYMSUNDJW-UHFFFAOYSA-N
MW314.26 g/mol
LogP4.40
Rot. Bonds4

About 1-[1-(aminomethyl)cycloheptyl]-2-(2,5-dichlorophenyl)ethanone

1-[1-(aminomethyl)cycloheptyl]-2-(2,5-dichlorophenyl)ethanone (PubChem CID 116602163) has the molecular formula C16H21Cl2NO and a molecular weight of 314.26 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cycloheptyl]-2-(2,5-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-[1-(aminomethyl)cycloheptyl]-2-(2,5-dichlorophenyl)ethanone
PubChem CID116602163
Molecular FormulaC16H21Cl2NO
Molecular Weight314.26 g/mol
Exact Mass313.10
IUPAC Name1-[1-(aminomethyl)cycloheptyl]-2-(2,5-dichlorophenyl)ethanone
SMILESNCC1(C(=O)Cc2cc(Cl)ccc2Cl)CCCCCC1
InChIInChI=1S/C16H21Cl2NO/c17-13-5-6-14(18)12(9-13)10-15(20)16(11-19)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10-11,19H2
InChIKeyGPORLTYMSUNDJW-UHFFFAOYSA-N
XLogP4.40
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(aminomethyl)cyclopropyl]-2-(2,5-dichlorophenyl)ethanone
CID 116601293
2-(2,5-dichlorophenyl)-1-(1-ethylcyclopentyl)ethanone
CID 114973866
1-(1-aminocyclohexyl)-2-(2,5-dichlorophenyl)ethanone
CID 116550553
1-[1-(aminomethyl)cycloheptyl]-2-(2-chloro-4-fluorophenyl)ethanone
CID 116602151
2-(2,5-dichlorophenyl)-1-(3-propylpiperidin-3-yl)ethanone
CID 116569754
1-(aminomethyl)-N-(2,5-dichlorophenyl)cycloheptane-1-carboxamide
CID 115443708
1-[1-(aminomethyl)cyclopentyl]-2-(3-chloro-2-fluorophenyl)ethanone
CID 102865265
1-[1-(aminomethyl)cycloheptyl]-2-(2,6-difluorophenyl)ethanone
CID 114935488
1-[1-(aminomethyl)cyclohexyl]-2-(4-bromophenyl)ethanone
CID 116600671
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 116603995
1-[1-(aminomethyl)cyclopentyl]-2-(4-bromo-2-fluorophenyl)ethanone
CID 116601033
1-[1-(aminomethyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)ethanone
CID 114350494

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cycloheptyl]-2-(2,5-dichlorophenyl)ethanone?
The IUPAC name of 1-[1-(aminomethyl)cycloheptyl]-2-(2,5-dichlorophenyl)ethanone (CID 116602163) is 1-[1-(aminomethyl)cycloheptyl]-2-(2,5-dichlorophenyl)ethanone.
What is the SMILES notation for 1-[1-(aminomethyl)cycloheptyl]-2-(2,5-dichlorophenyl)ethanone?
The canonical SMILES for 1-[1-(aminomethyl)cycloheptyl]-2-(2,5-dichlorophenyl)ethanone is NCC1(C(=O)Cc2cc(Cl)ccc2Cl)CCCCCC1.
What is the InChIKey of 1-[1-(aminomethyl)cycloheptyl]-2-(2,5-dichlorophenyl)ethanone?
The InChIKey is GPORLTYMSUNDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO/c17-13-5-6-14(18)12(9-13)10-15(20)16(11-19)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10-11,19H2.
What are the key properties of 1-[1-(aminomethyl)cycloheptyl]-2-(2,5-dichlorophenyl)ethanone?
1-[1-(aminomethyl)cycloheptyl]-2-(2,5-dichlorophenyl)ethanone has a molecular weight of 314.26 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cycloheptyl]-2-(2,5-dichlorophenyl)ethanone is sourced from PubChem (CID 116602163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).