N'-[(3S)-1-benzylpyrrolidin-3-yl]propane-1,3-diamine

C14H23N3 — CID 54251680

IUPACN'-[(3S)-1-benzylpyrrolidin-3-yl]propane-1,3-diamine
SMILESNCCCN[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C14H23N3/c15-8-4-9-16-14-7-10-17(12-14)11-13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12,15H2/t14-/m0/s1
InChIKeyQXFCVRMJDNCRHR-AWEZNQCLSA-N
MW233.36 g/mol
LogP1.20
Rot. Bonds6

About N'-[(3S)-1-benzylpyrrolidin-3-yl]propane-1,3-diamine

N'-[(3S)-1-benzylpyrrolidin-3-yl]propane-1,3-diamine (PubChem CID 54251680) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is N'-[(3S)-1-benzylpyrrolidin-3-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3S)-1-benzylpyrrolidin-3-yl]propane-1,3-diamine
PubChem CID54251680
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC NameN'-[(3S)-1-benzylpyrrolidin-3-yl]propane-1,3-diamine
SMILESNCCCN[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C14H23N3/c15-8-4-9-16-14-7-10-17(12-14)11-13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12,15H2/t14-/m0/s1
InChIKeyQXFCVRMJDNCRHR-AWEZNQCLSA-N
XLogP1.20
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-N-(2-cyclobutylethyl)pyrrolidin-3-amine
CID 115690185
1-benzyl-N-(3,3,3-trifluoropropyl)pyrrolidin-3-amine
CID 55025121
N-(1-benzylpyrrolidin-3-yl)-N',N'-dimethylethane-1,2-diamine
CID 43089230
1-benzyl-N-(2-methylsulfanylethyl)pyrrolidin-3-amine
CID 60694335
1-benzyl-N-(2-fluoroethyl)piperidin-3-amine
CID 80695683
1-benzyl-N-pent-3-ynylpyrrolidin-3-amine
CID 116642852
1-benzyl-N-butylpiperidin-4-amine
CID 11253643
1-benzyl-N-(4-methylpentyl)piperidin-4-amine
CID 60744361
1-benzyl-N-(cyclobutylmethyl)pyrrolidin-3-amine
CID 43298230
1-benzyl-N-(2-prop-2-enylsulfanylethyl)pyrrolidin-3-amine
CID 103709840
3-[2-[(1-benzylpyrrolidin-3-yl)amino]ethyl]-1,1-dimethylurea
CID 83108275
2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-N,N-dimethylethanesulfonamide
CID 95197428

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-1-benzylpyrrolidin-3-yl]propane-1,3-diamine?
The IUPAC name of N'-[(3S)-1-benzylpyrrolidin-3-yl]propane-1,3-diamine (CID 54251680) is N'-[(3S)-1-benzylpyrrolidin-3-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[(3S)-1-benzylpyrrolidin-3-yl]propane-1,3-diamine?
The canonical SMILES for N'-[(3S)-1-benzylpyrrolidin-3-yl]propane-1,3-diamine is NCCCN[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of N'-[(3S)-1-benzylpyrrolidin-3-yl]propane-1,3-diamine?
The InChIKey is QXFCVRMJDNCRHR-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H23N3/c15-8-4-9-16-14-7-10-17(12-14)11-13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12,15H2/t14-/m0/s1.
What are the key properties of N'-[(3S)-1-benzylpyrrolidin-3-yl]propane-1,3-diamine?
N'-[(3S)-1-benzylpyrrolidin-3-yl]propane-1,3-diamine has a molecular weight of 233.36 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-1-benzylpyrrolidin-3-yl]propane-1,3-diamine is sourced from PubChem (CID 54251680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).