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

C13H20Cl2N2O — CID 171624938

IUPAC(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCCOc1ccc(Cl)cc1CN1CC[C@H](N)C1.Cl
InChIInChI=1S/C13H19ClN2O.ClH/c1-2-17-13-4-3-11(14)7-10(13)8-16-6-5-12(15)9-16;/h3-4,7,12H,2,5-6,8-9,15H2,1H3;1H/t12-;/m0./s1
InChIKeyTYGRBFRMCFQLFT-YDALLXLXSA-N
MW291.22 g/mol
LogP2.69
Rot. Bonds4

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

(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 171624938) has the molecular formula C13H20Cl2N2O and a molecular weight of 291.22 g/mol. Its IUPAC name is (3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
PubChem CID171624938
Molecular FormulaC13H20Cl2N2O
Molecular Weight291.22 g/mol
Exact Mass290.10
IUPAC Name(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCCOc1ccc(Cl)cc1CN1CC[C@H](N)C1.Cl
InChIInChI=1S/C13H19ClN2O.ClH/c1-2-17-13-4-3-11(14)7-10(13)8-16-6-5-12(15)9-16;/h3-4,7,12H,2,5-6,8-9,15H2,1H3;1H/t12-;/m0./s1
InChIKeyTYGRBFRMCFQLFT-YDALLXLXSA-N
XLogP2.69
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]piperidin-3-amine;hydrochloride
CID 120834763
[(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine
CID 171625000
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 119917695
1-[(5-chloro-2-ethoxyphenyl)methyl]-3-methylpiperidine
CID 177027739
[(2S)-4-[(5-chloro-2-ethoxyphenyl)methyl]morpholin-2-yl]methanamine;hydrochloride
CID 171625171
1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-amine
CID 12641842
[1-[(2-butoxy-5-chlorophenyl)methyl]pyrrolidin-3-yl]methanamine;ethane
CID 171625215
1-[1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120838415
(3S)-1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine
CID 120836290
1-[(5-chloro-2-methoxyphenyl)methyl]azetidin-3-amine
CID 63761103
[(3S)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methylazanium
CID 177027719
1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917489

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride (CID 171624938) is (3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride is CCOc1ccc(Cl)cc1CN1CC[C@H](N)C1.Cl.
What is the InChIKey of (3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is TYGRBFRMCFQLFT-YDALLXLXSA-N. The full InChI is InChI=1S/C13H19ClN2O.ClH/c1-2-17-13-4-3-11(14)7-10(13)8-16-6-5-12(15)9-16;/h3-4,7,12H,2,5-6,8-9,15H2,1H3;1H/t12-;/m0./s1.
What are the key properties of (3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride?
(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 291.22 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 171624938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).