3-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,2-dimethylpropanamide

C12H23ClN2O — CID 63680576

IUPAC3-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,2-dimethylpropanamide
SMILESCCN1CCC(CNC(=O)C(C)(C)CCl)C1
InChIInChI=1S/C12H23ClN2O/c1-4-15-6-5-10(8-15)7-14-11(16)12(2,3)9-13/h10H,4-9H2,1-3H3,(H,14,16)
InChIKeyLYSKFCAUYOURKS-UHFFFAOYSA-N
MW246.78 g/mol
LogP1.71
Rot. Bonds5

About 3-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,2-dimethylpropanamide

3-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,2-dimethylpropanamide (PubChem CID 63680576) has the molecular formula C12H23ClN2O and a molecular weight of 246.78 g/mol. Its IUPAC name is 3-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,2-dimethylpropanamide
PubChem CID63680576
Molecular FormulaC12H23ClN2O
Molecular Weight246.78 g/mol
Exact Mass246.15
IUPAC Name3-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,2-dimethylpropanamide
SMILESCCN1CCC(CNC(=O)C(C)(C)CCl)C1
InChIInChI=1S/C12H23ClN2O/c1-4-15-6-5-10(8-15)7-14-11(16)12(2,3)9-13/h10H,4-9H2,1-3H3,(H,14,16)
InChIKeyLYSKFCAUYOURKS-UHFFFAOYSA-N
XLogP1.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.78
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbutanamide
CID 79797123
2-amino-2-ethyl-N-[(1-ethylpyrrolidin-3-yl)methyl]butanamide
CID 79809539
bis(N-[(1-ethylpyrrolidin-3-yl)methyl]acetamide);methane
CID 162144356
tert-butyl N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]carbamate
CID 70878490
2-chloro-N-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]acetamide
CID 60856052
3-chloro-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide
CID 63712064
2-[(1-ethylpyrrolidin-3-yl)methylamino]-N-(2-methylbutan-2-yl)acetamide
CID 54955961
3-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65266531
2-[4-(aminomethyl)cyclohexyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]acetamide
CID 63613060
(2S)-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 61205851
1-(cyclopropylmethyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 111867320
4-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66000815

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,2-dimethylpropanamide (CID 63680576) is 3-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,2-dimethylpropanamide is CCN1CCC(CNC(=O)C(C)(C)CCl)C1.
What is the InChIKey of 3-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,2-dimethylpropanamide?
The InChIKey is LYSKFCAUYOURKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClN2O/c1-4-15-6-5-10(8-15)7-14-11(16)12(2,3)9-13/h10H,4-9H2,1-3H3,(H,14,16).
What are the key properties of 3-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,2-dimethylpropanamide?
3-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,2-dimethylpropanamide has a molecular weight of 246.78 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 63680576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).