6-[[(3S,4S)-1-(2-aminoethyl)-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride

C21H32ClN5 — CID 52942270

IUPAC6-[[(3S,4S)-1-(2-aminoethyl)-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride
SMILESCl.NCCN1C[C@H](Cc2cccc(N)n2)[C@H](NCCCc2ccccc2)C1
InChIInChI=1S/C21H31N5.ClH/c22-11-13-26-15-18(14-19-9-4-10-21(23)25-19)20(16-26)24-12-5-8-17-6-2-1-3-7-17;/h1-4,6-7,9-10,18,20,24H,5,8,11-16,22H2,(H2,23,25);1H/t18-,20+;/m0./s1
InChIKeyBECPFSXWMOLYET-VKLKMBQZSA-N
MW389.98 g/mol
LogP2.11
Rot. Bonds9

About 6-[[(3S,4S)-1-(2-aminoethyl)-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride

6-[[(3S,4S)-1-(2-aminoethyl)-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride (PubChem CID 52942270) has the molecular formula C21H32ClN5 and a molecular weight of 389.98 g/mol. Its IUPAC name is 6-[[(3S,4S)-1-(2-aminoethyl)-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride.

Molecular Properties

Compound Name6-[[(3S,4S)-1-(2-aminoethyl)-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride
PubChem CID52942270
Molecular FormulaC21H32ClN5
Molecular Weight389.98 g/mol
Exact Mass389.23
IUPAC Name6-[[(3S,4S)-1-(2-aminoethyl)-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride
SMILESCl.NCCN1C[C@H](Cc2cccc(N)n2)[C@H](NCCCc2ccccc2)C1
InChIInChI=1S/C21H31N5.ClH/c22-11-13-26-15-18(14-19-9-4-10-21(23)25-19)20(16-26)24-12-5-8-17-6-2-1-3-7-17;/h1-4,6-7,9-10,18,20,24H,5,8,11-16,22H2,(H2,23,25);1H/t18-,20+;/m0./s1
InChIKeyBECPFSXWMOLYET-VKLKMBQZSA-N
XLogP2.11
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.98
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[(3S,4S)-1-(2-aminoethyl)-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride with MolForge

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Related Compounds

6-[[4-[(3-phenylpropylamino)methyl]pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 163610803
3-[2-[4-(6-amino-2-pyridinyl)phenyl]ethyl]-N-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 18414455
6-[[(3S,4R)-4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride
CID 52946780
6-[[4-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 25209849
6-[[4-[[(3S)-1-benzylpyrrolidin-3-yl]amino]pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 25209851
6-[(1-benzylpyrrolidin-3-yl)methyl]pyridin-2-amine
CID 143653645
1-(4-phenylbutyl)-N-(3-phenylpropyl)piperidin-4-amine
CID 24786198
6-[4-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]phenyl]pyridin-2-amine
CID 18414443
2-(3-phenylpropylamino)cyclohexan-1-ol
CID 45358268
4-phenylbutan-1-amine;hydrochloride
CID 44630065
[(3R,4R)-4-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl]methanamine
CID 120759911
1-(4-phenylbutyl)azetidin-3-ol
CID 114334514

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,4S)-1-(2-aminoethyl)-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride?
The IUPAC name of 6-[[(3S,4S)-1-(2-aminoethyl)-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride (CID 52942270) is 6-[[(3S,4S)-1-(2-aminoethyl)-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride.
What is the SMILES notation for 6-[[(3S,4S)-1-(2-aminoethyl)-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride?
The canonical SMILES for 6-[[(3S,4S)-1-(2-aminoethyl)-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride is Cl.NCCN1C[C@H](Cc2cccc(N)n2)[C@H](NCCCc2ccccc2)C1.
What is the InChIKey of 6-[[(3S,4S)-1-(2-aminoethyl)-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride?
The InChIKey is BECPFSXWMOLYET-VKLKMBQZSA-N. The full InChI is InChI=1S/C21H31N5.ClH/c22-11-13-26-15-18(14-19-9-4-10-21(23)25-19)20(16-26)24-12-5-8-17-6-2-1-3-7-17;/h1-4,6-7,9-10,18,20,24H,5,8,11-16,22H2,(H2,23,25);1H/t18-,20+;/m0./s1.
What are the key properties of 6-[[(3S,4S)-1-(2-aminoethyl)-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride?
6-[[(3S,4S)-1-(2-aminoethyl)-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride has a molecular weight of 389.98 g/mol, XLogP of 2.11, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S,4S)-1-(2-aminoethyl)-4-(3-phenylpropylamino)pyrrolidin-3-yl]methyl]pyridin-2-amine;hydrochloride is sourced from PubChem (CID 52942270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).