3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide

C9H17ClN2O — CID 106019321

IUPAC3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide
SMILESCN1CCCC1CNC(=O)CCCl
InChIInChI=1S/C9H17ClN2O/c1-12-6-2-3-8(12)7-11-9(13)4-5-10/h8H,2-7H2,1H3,(H,11,13)
InChIKeyLPSHNYYLSDDOBW-UHFFFAOYSA-N
MW204.70 g/mol
LogP0.83
Rot. Bonds4

About 3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide

3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide (PubChem CID 106019321) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is 3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide
PubChem CID106019321
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Name3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide
SMILESCN1CCCC1CNC(=O)CCCl
InChIInChI=1S/C9H17ClN2O/c1-12-6-2-3-8(12)7-11-9(13)4-5-10/h8H,2-7H2,1H3,(H,11,13)
InChIKeyLPSHNYYLSDDOBW-UHFFFAOYSA-N
XLogP0.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 50.83
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

4-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
CID 106019327
3-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid
CID 106021158
2-[methyl-[(1-methylpyrrolidin-2-yl)methylcarbamoyl]amino]acetic acid
CID 106020947
2-cyclohexyl-N-[2-[[(2S)-1-methylpyrrolidin-2-yl]methylamino]-2-oxoethyl]acetamide
CID 94822117
2-[1-(methylamino)cyclohexyl]-N-[(1-methylpyrrolidin-2-yl)methyl]acetamide
CID 106026215
1-amino-N-[(1-methylpyrrolidin-2-yl)methyl]cyclopropane-1-carboxamide
CID 103814042
N-[(1-methylpyrrolidin-2-yl)methyl]bicyclo[3.1.0]hexane-3-carboxamide
CID 106022346
3-amino-3-hydroxyimino-N-[(1-methylpiperidin-2-yl)methyl]propanamide
CID 76930279
4-(chloromethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 114137648
2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 131228052
methyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 116655199
(3S)-3-(aminomethyl)-5-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]hexanamide
CID 106026147

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide?
The IUPAC name of 3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide (CID 106019321) is 3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide.
What is the SMILES notation for 3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide?
The canonical SMILES for 3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide is CN1CCCC1CNC(=O)CCCl.
What is the InChIKey of 3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide?
The InChIKey is LPSHNYYLSDDOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN2O/c1-12-6-2-3-8(12)7-11-9(13)4-5-10/h8H,2-7H2,1H3,(H,11,13).
What are the key properties of 3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide?
3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide has a molecular weight of 204.70 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]propanamide is sourced from PubChem (CID 106019321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).