5-chloro-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline

C15H21ClN2 — CID 120900285

IUPAC5-chloro-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCC1(CN2CCc3c(Cl)cccc3C2)CCNC1
InChIInChI=1S/C15H21ClN2/c1-15(6-7-17-10-15)11-18-8-5-13-12(9-18)3-2-4-14(13)16/h2-4,17H,5-11H2,1H3
InChIKeyNHAXABBAUXNGNH-UHFFFAOYSA-N
MW264.80 g/mol
LogP2.70
Rot. Bonds2

About 5-chloro-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline

5-chloro-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 120900285) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 5-chloro-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-chloro-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID120900285
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name5-chloro-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESCC1(CN2CCc3c(Cl)cccc3C2)CCNC1
InChIInChI=1S/C15H21ClN2/c1-15(6-7-17-10-15)11-18-8-5-13-12(9-18)3-2-4-14(13)16/h2-4,17H,5-11H2,1H3
InChIKeyNHAXABBAUXNGNH-UHFFFAOYSA-N
XLogP2.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-methylpyrrolidin-3-yl)methyl]-1,3-dihydroisoindole
CID 63143249
4-chloro-1-[(3-methylpyrrolidin-3-yl)methyl]-2,3-dihydroindole
CID 120902173
1-[(2-chlorophenyl)methyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride
CID 120898158
6,7-diethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 120898579
2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylethanamine
CID 110456896
6-ethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 120903906
1-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]-2,3-dihydroindole
CID 120904397
3-methyl-1-[(3-methylpyrrolidin-3-yl)methyl]-3-phenylpyrrolidine
CID 120903903
1-[(3-chlorophenyl)methyl]-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine;hydrochloride
CID 120897569
2,3-dihydroindol-1-yl-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]methanone
CID 120899277
1-(5-chlorothiophen-2-yl)sulfonyl-4-[(3-methylpyrrolidin-3-yl)methyl]piperazine
CID 120902495
4-(4-chlorophenyl)-4-fluoro-1-[(3-methylpyrrolidin-3-yl)methyl]piperidine
CID 120905694

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-chloro-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline (CID 120900285) is 5-chloro-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-chloro-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-chloro-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline is CC1(CN2CCc3c(Cl)cccc3C2)CCNC1.
What is the InChIKey of 5-chloro-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is NHAXABBAUXNGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2/c1-15(6-7-17-10-15)11-18-8-5-13-12(9-18)3-2-4-14(13)16/h2-4,17H,5-11H2,1H3.
What are the key properties of 5-chloro-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline?
5-chloro-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 264.80 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 120900285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).