N-methyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]carbamoyl chloride

C9H17ClN2O — CID 115195122

IUPACN-methyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]carbamoyl chloride
SMILESCN1CCC(CCN(C)C(=O)Cl)C1
InChIInChI=1S/C9H17ClN2O/c1-11-5-3-8(7-11)4-6-12(2)9(10)13/h8H,3-7H2,1-2H3
InChIKeyJMTAKTIIQCGUPV-UHFFFAOYSA-N
MW204.70 g/mol
LogP1.62
Rot. Bonds3

About N-methyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]carbamoyl chloride

N-methyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]carbamoyl chloride (PubChem CID 115195122) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is N-methyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]carbamoyl chloride.

Molecular Properties

Compound NameN-methyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]carbamoyl chloride
PubChem CID115195122
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC NameN-methyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]carbamoyl chloride
SMILESCN1CCC(CCN(C)C(=O)Cl)C1
InChIInChI=1S/C9H17ClN2O/c1-11-5-3-8(7-11)4-6-12(2)9(10)13/h8H,3-7H2,1-2H3
InChIKeyJMTAKTIIQCGUPV-UHFFFAOYSA-N
XLogP1.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-cyano-N-methyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]formamide
CID 115172736
2-amino-N,2-dimethyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]propanamide
CID 115152814
ethyl 3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]-3-oxopropanoate
CID 115138668
N-methyl-1-(methylaminomethyl)-N-[2-(1-methylpyrrolidin-3-yl)ethyl]cyclopropane-1-carboxamide
CID 115183166
1,3-dimethyl-1-[2-(1-methylpiperidin-4-yl)ethyl]urea
CID 115169549
5-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]pentan-2-one
CID 115236802
2-[methyl-[2-(1-methylpiperidin-3-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 115165465
2-amino-N,2-dimethyl-N-[2-(1-methylpiperidin-4-yl)ethyl]propanamide
CID 115152812
N-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
CID 165116548
2-methyl-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]propanoic acid
CID 115219639
2,2-dimethyl-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]propanoic acid
CID 115136698
2-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]ethanethiol
CID 115224443

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]carbamoyl chloride?
The IUPAC name of N-methyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]carbamoyl chloride (CID 115195122) is N-methyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]carbamoyl chloride.
What is the SMILES notation for N-methyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]carbamoyl chloride?
The canonical SMILES for N-methyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]carbamoyl chloride is CN1CCC(CCN(C)C(=O)Cl)C1.
What is the InChIKey of N-methyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]carbamoyl chloride?
The InChIKey is JMTAKTIIQCGUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN2O/c1-11-5-3-8(7-11)4-6-12(2)9(10)13/h8H,3-7H2,1-2H3.
What are the key properties of N-methyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]carbamoyl chloride?
N-methyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]carbamoyl chloride has a molecular weight of 204.70 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]carbamoyl chloride is sourced from PubChem (CID 115195122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).