(3S)-1-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride

C12H18Cl2N2O — CID 120966557

IUPAC(3S)-1-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCOc1ccc(Cl)c(CN2CC[C@H](N)C2)c1.Cl
InChIInChI=1S/C12H17ClN2O.ClH/c1-16-11-2-3-12(13)9(6-11)7-15-5-4-10(14)8-15;/h2-3,6,10H,4-5,7-8,14H2,1H3;1H/t10-;/m0./s1
InChIKeyJRYKMVKGOLPUMY-PPHPATTJSA-N
MW277.19 g/mol
LogP2.30
Rot. Bonds3

About (3S)-1-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride

(3S)-1-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 120966557) has the molecular formula C12H18Cl2N2O and a molecular weight of 277.19 g/mol. Its IUPAC name is (3S)-1-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
PubChem CID120966557
Molecular FormulaC12H18Cl2N2O
Molecular Weight277.19 g/mol
Exact Mass276.08
IUPAC Name(3S)-1-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCOc1ccc(Cl)c(CN2CC[C@H](N)C2)c1.Cl
InChIInChI=1S/C12H17ClN2O.ClH/c1-16-11-2-3-12(13)9(6-11)7-15-5-4-10(14)8-15;/h2-3,6,10H,4-5,7-8,14H2,1H3;1H/t10-;/m0./s1
InChIKeyJRYKMVKGOLPUMY-PPHPATTJSA-N
XLogP2.30
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115302526
2-[(3-aminopyrrolidin-1-yl)methyl]-5-methoxyphenol
CID 62067190
1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120966061
1-[[5-methoxy-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 167531121
1-[1-[(2-chloro-5-methoxyphenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120965928
N-[[1-[(2-chloro-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 120966398
1-[(2-chlorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917385
(3S)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119933654
(3R)-1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-amine;hydrochloride
CID 120967115
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 24904638
methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate
CID 120845913
methyl 3-[(3-aminopiperidin-1-yl)methyl]-4-chlorobenzoate
CID 120834745

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S)-1-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride (CID 120966557) is (3S)-1-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S)-1-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S)-1-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride is COc1ccc(Cl)c(CN2CC[C@H](N)C2)c1.Cl.
What is the InChIKey of (3S)-1-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is JRYKMVKGOLPUMY-PPHPATTJSA-N. The full InChI is InChI=1S/C12H17ClN2O.ClH/c1-16-11-2-3-12(13)9(6-11)7-15-5-4-10(14)8-15;/h2-3,6,10H,4-5,7-8,14H2,1H3;1H/t10-;/m0./s1.
What are the key properties of (3S)-1-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride?
(3S)-1-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 277.19 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-chloro-5-methoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120966557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).