[3-(chloromethyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone

C15H21ClN2O — CID 62886997

IUPAC[3-(chloromethyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
SMILESCN(C)CC1CCCN1C(=O)c1cccc(CCl)c1
InChIInChI=1S/C15H21ClN2O/c1-17(2)11-14-7-4-8-18(14)15(19)13-6-3-5-12(9-13)10-16/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3
InChIKeyYTILSJLFBAACCD-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.59
Rot. Bonds4

About [3-(chloromethyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone

[3-(chloromethyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone (PubChem CID 62886997) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is [3-(chloromethyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(chloromethyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
PubChem CID62886997
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name[3-(chloromethyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
SMILESCN(C)CC1CCCN1C(=O)c1cccc(CCl)c1
InChIInChI=1S/C15H21ClN2O/c1-17(2)11-14-7-4-8-18(14)15(19)13-6-3-5-12(9-13)10-16/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3
InChIKeyYTILSJLFBAACCD-UHFFFAOYSA-N
XLogP2.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-aminophenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62885357
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[3-(chloromethyl)phenyl]methanone
CID 43628135
[3-(3-aminoprop-1-ynyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 62889274
(3,5-dihydroxyphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 107703913
(4-amino-3-hydroxyphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 107075186
[3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 2794604
1-[3-[(2R)-2-[(dimethylamino)methyl]piperidine-1-carbonyl]phenyl]-3-propan-2-ylurea
CID 95152061
(3-chlorophenyl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1206104
[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
CID 10014405
[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]-(1H-indol-6-yl)methanone
CID 95302509
(3-bromophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60974699
[3-(chloromethyl)phenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835706

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(chloromethyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone (CID 62886997) is [3-(chloromethyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(chloromethyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(chloromethyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone is CN(C)CC1CCCN1C(=O)c1cccc(CCl)c1.
What is the InChIKey of [3-(chloromethyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is YTILSJLFBAACCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-17(2)11-14-7-4-8-18(14)15(19)13-6-3-5-12(9-13)10-16/h3,5-6,9,14H,4,7-8,10-11H2,1-2H3.
What are the key properties of [3-(chloromethyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone?
[3-(chloromethyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 280.80 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)phenyl]-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 62886997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).