1-benzyl-N-pent-3-ynylpyrrolidin-3-amine

C16H22N2 — CID 116642852

IUPAC1-benzyl-N-pent-3-ynylpyrrolidin-3-amine
SMILESCC#CCCNC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C16H22N2/c1-2-3-7-11-17-16-10-12-18(14-16)13-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1H3
InChIKeyAZQGRFDZGCJLTI-UHFFFAOYSA-N
MW242.37 g/mol
LogP2.26
Rot. Bonds5

About 1-benzyl-N-pent-3-ynylpyrrolidin-3-amine

1-benzyl-N-pent-3-ynylpyrrolidin-3-amine (PubChem CID 116642852) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 1-benzyl-N-pent-3-ynylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-benzyl-N-pent-3-ynylpyrrolidin-3-amine
PubChem CID116642852
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name1-benzyl-N-pent-3-ynylpyrrolidin-3-amine
SMILESCC#CCCNC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C16H22N2/c1-2-3-7-11-17-16-10-12-18(14-16)13-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1H3
InChIKeyAZQGRFDZGCJLTI-UHFFFAOYSA-N
XLogP2.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzylpyrrolidin-3-yl)-N',N'-dimethylethane-1,2-diamine
CID 43089230
1-benzyl-N-(2-methylsulfanylethyl)pyrrolidin-3-amine
CID 60694335
N'-[(3S)-1-benzylpyrrolidin-3-yl]propane-1,3-diamine
CID 54251680
1-benzyl-N-(3,3,3-trifluoropropyl)pyrrolidin-3-amine
CID 55025121
1-benzyl-N-(2-cyclobutylethyl)pyrrolidin-3-amine
CID 115690185
2-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-N,N-dimethylethanesulfonamide
CID 95197428
3-[2-[(1-benzylpyrrolidin-3-yl)amino]ethyl]-1,1-dimethylurea
CID 83108275
1-benzyl-N-(2-cyclopropylpropyl)pyrrolidin-3-amine
CID 115662847
1-benzyl-N-[(2-methylcyclopentyl)methyl]pyrrolidin-3-amine
CID 107417487
1-benzyl-N-ethoxypyrrolidin-3-amine
CID 82709325
1-benzyl-N-(cyclobutylmethyl)pyrrolidin-3-amine
CID 43298230
1-benzyl-N-(2-prop-2-enylsulfanylethyl)pyrrolidin-3-amine
CID 103709840

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-pent-3-ynylpyrrolidin-3-amine?
The IUPAC name of 1-benzyl-N-pent-3-ynylpyrrolidin-3-amine (CID 116642852) is 1-benzyl-N-pent-3-ynylpyrrolidin-3-amine.
What is the SMILES notation for 1-benzyl-N-pent-3-ynylpyrrolidin-3-amine?
The canonical SMILES for 1-benzyl-N-pent-3-ynylpyrrolidin-3-amine is CC#CCCNC1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-N-pent-3-ynylpyrrolidin-3-amine?
The InChIKey is AZQGRFDZGCJLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-2-3-7-11-17-16-10-12-18(14-16)13-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1H3.
What are the key properties of 1-benzyl-N-pent-3-ynylpyrrolidin-3-amine?
1-benzyl-N-pent-3-ynylpyrrolidin-3-amine has a molecular weight of 242.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-pent-3-ynylpyrrolidin-3-amine is sourced from PubChem (CID 116642852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).