(1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride

C13H22Cl2N2 — CID 71741811

IUPAC(1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride
SMILESC[C@H](N)[C@H]1CCN(Cc2ccccc2)C1.Cl.Cl
InChIInChI=1S/C13H20N2.2ClH/c1-11(14)13-7-8-15(10-13)9-12-5-3-2-4-6-12;;/h2-6,11,13H,7-10,14H2,1H3;2*1H/t11-,13-;;/m0../s1
InChIKeyITNDAGFSBOVJQU-JBUFHSOLSA-N
MW277.24 g/mol
LogP2.70
Rot. Bonds3

About (1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride

(1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride (PubChem CID 71741811) has the molecular formula C13H22Cl2N2 and a molecular weight of 277.24 g/mol. Its IUPAC name is (1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride.

Molecular Properties

Compound Name(1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride
PubChem CID71741811
Molecular FormulaC13H22Cl2N2
Molecular Weight277.24 g/mol
Exact Mass276.12
IUPAC Name(1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride
SMILESC[C@H](N)[C@H]1CCN(Cc2ccccc2)C1.Cl.Cl
InChIInChI=1S/C13H20N2.2ClH/c1-11(14)13-7-8-15(10-13)9-12-5-3-2-4-6-12;;/h2-6,11,13H,7-10,14H2,1H3;2*1H/t11-,13-;;/m0../s1
InChIKeyITNDAGFSBOVJQU-JBUFHSOLSA-N
XLogP2.70
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzylpyrrolidin-3-yl)-2-methylpropan-1-amine
CID 82390240
(1S)-1-(1-benzylpyrrolidin-3-yl)propan-1-amine
CID 10443395
1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 83980773
(1R)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanol
CID 96766487
1-[1-[(4-cyclopropylphenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103975660
1-[1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]ethanamine
CID 112630094
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 112630040
4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]benzamide
CID 112630317
1-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine
CID 112630186
5-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]-N-methyl-N-phenylpyridin-2-amine;hydrochloride
CID 120843448
1-[1-[(4-iodophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 119925517
1-[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]ethanamine
CID 112630112

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride?
The IUPAC name of (1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride (CID 71741811) is (1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride.
What is the SMILES notation for (1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride?
The canonical SMILES for (1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride is C[C@H](N)[C@H]1CCN(Cc2ccccc2)C1.Cl.Cl.
What is the InChIKey of (1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride?
The InChIKey is ITNDAGFSBOVJQU-JBUFHSOLSA-N. The full InChI is InChI=1S/C13H20N2.2ClH/c1-11(14)13-7-8-15(10-13)9-12-5-3-2-4-6-12;;/h2-6,11,13H,7-10,14H2,1H3;2*1H/t11-,13-;;/m0../s1.
What are the key properties of (1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride?
(1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride has a molecular weight of 277.24 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride is sourced from PubChem (CID 71741811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).