[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]methanone;hydrochloride

C19H22Cl2N2OS — CID 119633327

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]methanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H21ClN2OS.ClH/c20-16-7-9-18(10-8-16)24-13-14-3-5-15(6-4-14)19(23)22-11-1-2-17(22)12-21;/h3-10,17H,1-2,11-13,21H2;1H
InChIKeyHXVPLARGVKOOBU-UHFFFAOYSA-N
MW397.37 g/mol
LogP4.62
Rot. Bonds5

About [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]methanone;hydrochloride

[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]methanone;hydrochloride (PubChem CID 119633327) has the molecular formula C19H22Cl2N2OS and a molecular weight of 397.37 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]methanone;hydrochloride
PubChem CID119633327
Molecular FormulaC19H22Cl2N2OS
Molecular Weight397.37 g/mol
Exact Mass396.08
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]methanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H21ClN2OS.ClH/c20-16-7-9-18(10-8-16)24-13-14-3-5-15(6-4-14)19(23)22-11-1-2-17(22)12-21;/h3-10,17H,1-2,11-13,21H2;1H
InChIKeyHXVPLARGVKOOBU-UHFFFAOYSA-N
XLogP4.62
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 124689277
[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119630987
[2-(aminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119634437
[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119491620
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide;hydrochloride
CID 119631367
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 66861500
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-phenylmethanone
CID 28706917
[2-(aminomethyl)piperidin-1-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]phenyl]methanone;dihydrochloride
CID 119467582
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methanone
CID 119634307
1-[[4-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 124595392
(4-chlorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650883
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 119631438

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]methanone;hydrochloride (CID 119633327) is [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]methanone;hydrochloride is Cl.NCC1CCCN1C(=O)c1ccc(CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]methanone;hydrochloride?
The InChIKey is HXVPLARGVKOOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2OS.ClH/c20-16-7-9-18(10-8-16)24-13-14-3-5-15(6-4-14)19(23)22-11-1-2-17(22)12-21;/h3-10,17H,1-2,11-13,21H2;1H.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]methanone;hydrochloride?
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]methanone;hydrochloride has a molecular weight of 397.37 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]methanone;hydrochloride is sourced from PubChem (CID 119633327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).