N-[[4-(chloromethyl)phenyl]methyl]-2,2-dimethylcyclopentane-1-carboxamide

C16H22ClNO — CID 107233411

IUPACN-[[4-(chloromethyl)phenyl]methyl]-2,2-dimethylcyclopentane-1-carboxamide
SMILESCC1(C)CCCC1C(=O)NCc1ccc(CCl)cc1
InChIInChI=1S/C16H22ClNO/c1-16(2)9-3-4-14(16)15(19)18-11-13-7-5-12(10-17)6-8-13/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeySAYKKBGEWCFRNO-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.87
Rot. Bonds4

About N-[[4-(chloromethyl)phenyl]methyl]-2,2-dimethylcyclopentane-1-carboxamide

N-[[4-(chloromethyl)phenyl]methyl]-2,2-dimethylcyclopentane-1-carboxamide (PubChem CID 107233411) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is N-[[4-(chloromethyl)phenyl]methyl]-2,2-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(chloromethyl)phenyl]methyl]-2,2-dimethylcyclopentane-1-carboxamide
PubChem CID107233411
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC NameN-[[4-(chloromethyl)phenyl]methyl]-2,2-dimethylcyclopentane-1-carboxamide
SMILESCC1(C)CCCC1C(=O)NCc1ccc(CCl)cc1
InChIInChI=1S/C16H22ClNO/c1-16(2)9-3-4-14(16)15(19)18-11-13-7-5-12(10-17)6-8-13/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeySAYKKBGEWCFRNO-UHFFFAOYSA-N
XLogP3.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-cyanophenyl)methyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 104916891
5-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]furan-2-carboxylic acid
CID 107175730
N-[(3-bromothiophen-2-yl)methyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 104917199
N-(3-chloropropyl)-2,2-dimethylcyclohexane-1-carboxamide
CID 107179984
2,2-dimethyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)cyclopentane-1-carboxamide
CID 107181083
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107184438
2,2-dimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopentane-1-carboxamide
CID 104918546
N-[(4-cyanophenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 113319928
2,2-dimethyl-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]cyclohexane-1-carboxamide
CID 167866687
N-(4-bromobutyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 107184530
2,2-dichloro-N-[(4-chlorophenyl)methyl]cyclopropane-1-carboxamide;ethane
CID 143534817
N-(4-chloro-2-methylbutyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 107184110

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-2,2-dimethylcyclopentane-1-carboxamide?
The IUPAC name of N-[[4-(chloromethyl)phenyl]methyl]-2,2-dimethylcyclopentane-1-carboxamide (CID 107233411) is N-[[4-(chloromethyl)phenyl]methyl]-2,2-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[[4-(chloromethyl)phenyl]methyl]-2,2-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for N-[[4-(chloromethyl)phenyl]methyl]-2,2-dimethylcyclopentane-1-carboxamide is CC1(C)CCCC1C(=O)NCc1ccc(CCl)cc1.
What is the InChIKey of N-[[4-(chloromethyl)phenyl]methyl]-2,2-dimethylcyclopentane-1-carboxamide?
The InChIKey is SAYKKBGEWCFRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-16(2)9-3-4-14(16)15(19)18-11-13-7-5-12(10-17)6-8-13/h5-8,14H,3-4,9-11H2,1-2H3,(H,18,19).
What are the key properties of N-[[4-(chloromethyl)phenyl]methyl]-2,2-dimethylcyclopentane-1-carboxamide?
N-[[4-(chloromethyl)phenyl]methyl]-2,2-dimethylcyclopentane-1-carboxamide has a molecular weight of 279.81 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)phenyl]methyl]-2,2-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 107233411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).