N-[[3-(chloromethyl)phenyl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide

C16H22ClNO — CID 114302411

IUPACN-[[3-(chloromethyl)phenyl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
SMILESCC1(C)C(C(=O)NCc2cccc(CCl)c2)C1(C)C
InChIInChI=1S/C16H22ClNO/c1-15(2)13(16(15,3)4)14(19)18-10-12-7-5-6-11(8-12)9-17/h5-8,13H,9-10H2,1-4H3,(H,18,19)
InChIKeyRGFOQLMSARROGR-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.72
Rot. Bonds4

About N-[[3-(chloromethyl)phenyl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide

N-[[3-(chloromethyl)phenyl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide (PubChem CID 114302411) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is N-[[3-(chloromethyl)phenyl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-(chloromethyl)phenyl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
PubChem CID114302411
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC NameN-[[3-(chloromethyl)phenyl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
SMILESCC1(C)C(C(=O)NCc2cccc(CCl)c2)C1(C)C
InChIInChI=1S/C16H22ClNO/c1-15(2)13(16(15,3)4)14(19)18-10-12-7-5-6-11(8-12)9-17/h5-8,13H,9-10H2,1-4H3,(H,18,19)
InChIKeyRGFOQLMSARROGR-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
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-[[3-(chloromethyl)phenyl]methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 114302315
N-[[3-(chloromethyl)phenyl]methyl]-2-methylsulfonylacetamide
CID 114302321
N-[(4-aminophenyl)methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 66477979
N-[[3-(chloromethyl)phenyl]methyl]octanamide
CID 114302418
N-[(2-chlorophenyl)methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 44586596
S-methyl N-[[3-[(methylsulfanylcarbonylamino)methyl]phenyl]methyl]carbamothioate
CID 58004919
N-[[3-[(cyclopent-3-ene-1-carbonylamino)methyl]phenyl]methyl]cyclopent-3-ene-1-carboxamide
CID 75437000
N-[[3-(chloromethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide
CID 113272815
N-[[3-(chloromethyl)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 113272765
N-[[3-(chloromethyl)phenyl]methyl]-3-methylthiophene-2-carboxamide
CID 113272785
N-[[3-(chloromethyl)phenyl]methyl]-2-(3-ethoxycyclobutyl)acetamide
CID 103166726
N-[[3-(chloromethyl)phenyl]methyl]-3,6-dimethylpyridazine-4-carboxamide
CID 104672627

Frequently Asked Questions

What is the IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide?
The IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide (CID 114302411) is N-[[3-(chloromethyl)phenyl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[[3-(chloromethyl)phenyl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide?
The canonical SMILES for N-[[3-(chloromethyl)phenyl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide is CC1(C)C(C(=O)NCc2cccc(CCl)c2)C1(C)C.
What is the InChIKey of N-[[3-(chloromethyl)phenyl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide?
The InChIKey is RGFOQLMSARROGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-15(2)13(16(15,3)4)14(19)18-10-12-7-5-6-11(8-12)9-17/h5-8,13H,9-10H2,1-4H3,(H,18,19).
What are the key properties of N-[[3-(chloromethyl)phenyl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide?
N-[[3-(chloromethyl)phenyl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide has a molecular weight of 279.81 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(chloromethyl)phenyl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide is sourced from PubChem (CID 114302411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).