N-[(1-benzylpyrrolidin-2-yl)methyl]-N-methylcarbamoyl chloride

C14H19ClN2O — CID 82379734

IUPACN-[(1-benzylpyrrolidin-2-yl)methyl]-N-methylcarbamoyl chloride
SMILESCN(CC1CCCN1Cc1ccccc1)C(=O)Cl
InChIInChI=1S/C14H19ClN2O/c1-16(14(15)18)11-13-8-5-9-17(13)10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3
InChIKeyCAHMGSGAVNBDQD-UHFFFAOYSA-N
MW266.77 g/mol
LogP2.94
Rot. Bonds4

About N-[(1-benzylpyrrolidin-2-yl)methyl]-N-methylcarbamoyl chloride

N-[(1-benzylpyrrolidin-2-yl)methyl]-N-methylcarbamoyl chloride (PubChem CID 82379734) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is N-[(1-benzylpyrrolidin-2-yl)methyl]-N-methylcarbamoyl chloride.

Molecular Properties

Compound NameN-[(1-benzylpyrrolidin-2-yl)methyl]-N-methylcarbamoyl chloride
PubChem CID82379734
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC NameN-[(1-benzylpyrrolidin-2-yl)methyl]-N-methylcarbamoyl chloride
SMILESCN(CC1CCCN1Cc1ccccc1)C(=O)Cl
InChIInChI=1S/C14H19ClN2O/c1-16(14(15)18)11-13-8-5-9-17(13)10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3
InChIKeyCAHMGSGAVNBDQD-UHFFFAOYSA-N
XLogP2.94
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 52.94
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

2-amino-N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-methylpropanamide
CID 121226071
tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22856184
2-[[(2S)-1-benzylpyrrolidin-2-yl]methyl-ethylamino]acetic acid
CID 66564991
2-[[(2R)-1-benzylpyrrolidin-2-yl]methyl-cyclopropylamino]acetic acid
CID 96552797
N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-2-chloro-N-propan-2-ylacetamide
CID 96552886
(2S)-2-amino-N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-N-cyclopropylpropanamide
CID 96553072
2-[(1-benzylpyrrolidin-2-yl)methyl-cyclopropylamino]ethanol
CID 66565065
(2S)-2-amino-N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-ethylpropanamide
CID 66565271
N-[(1-benzylpiperidin-2-yl)methyl]-2-ethylbutanamide
CID 60595063
tert-butyl N-methyl-N-[[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl]carbamate
CID 71988615
2-(1-benzylpyrrolidin-2-yl)-1-phenylethanone
CID 122375252
2-(1-benzylpyrrolidin-2-yl)ethanol;ethane
CID 142002278

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrolidin-2-yl)methyl]-N-methylcarbamoyl chloride?
The IUPAC name of N-[(1-benzylpyrrolidin-2-yl)methyl]-N-methylcarbamoyl chloride (CID 82379734) is N-[(1-benzylpyrrolidin-2-yl)methyl]-N-methylcarbamoyl chloride.
What is the SMILES notation for N-[(1-benzylpyrrolidin-2-yl)methyl]-N-methylcarbamoyl chloride?
The canonical SMILES for N-[(1-benzylpyrrolidin-2-yl)methyl]-N-methylcarbamoyl chloride is CN(CC1CCCN1Cc1ccccc1)C(=O)Cl.
What is the InChIKey of N-[(1-benzylpyrrolidin-2-yl)methyl]-N-methylcarbamoyl chloride?
The InChIKey is CAHMGSGAVNBDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-16(14(15)18)11-13-8-5-9-17(13)10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3.
What are the key properties of N-[(1-benzylpyrrolidin-2-yl)methyl]-N-methylcarbamoyl chloride?
N-[(1-benzylpyrrolidin-2-yl)methyl]-N-methylcarbamoyl chloride has a molecular weight of 266.77 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrolidin-2-yl)methyl]-N-methylcarbamoyl chloride is sourced from PubChem (CID 82379734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).