4-(aminomethyl)-N-pent-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine

C13H23N3 — CID 105365301

IUPAC4-(aminomethyl)-N-pent-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine
SMILESCC#CCCNC1(CN)CCN2CCC1C2
InChIInChI=1S/C13H23N3/c1-2-3-4-7-15-13(11-14)6-9-16-8-5-12(13)10-16/h12,15H,4-11,14H2,1H3
InChIKeyYFQZXJQTLZYANR-UHFFFAOYSA-N
MW221.35 g/mol
LogP0.41
Rot. Bonds4

About 4-(aminomethyl)-N-pent-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine

4-(aminomethyl)-N-pent-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine (PubChem CID 105365301) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 4-(aminomethyl)-N-pent-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-pent-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine
PubChem CID105365301
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name4-(aminomethyl)-N-pent-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine
SMILESCC#CCCNC1(CN)CCN2CCC1C2
InChIInChI=1S/C13H23N3/c1-2-3-4-7-15-13(11-14)6-9-16-8-5-12(13)10-16/h12,15H,4-11,14H2,1H3
InChIKeyYFQZXJQTLZYANR-UHFFFAOYSA-N
XLogP0.41
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-pent-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine?
The IUPAC name of 4-(aminomethyl)-N-pent-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine (CID 105365301) is 4-(aminomethyl)-N-pent-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-pent-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-pent-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine is CC#CCCNC1(CN)CCN2CCC1C2.
What is the InChIKey of 4-(aminomethyl)-N-pent-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine?
The InChIKey is YFQZXJQTLZYANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-2-3-4-7-15-13(11-14)6-9-16-8-5-12(13)10-16/h12,15H,4-11,14H2,1H3.
What are the key properties of 4-(aminomethyl)-N-pent-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine?
4-(aminomethyl)-N-pent-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine has a molecular weight of 221.35 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-pent-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine is sourced from PubChem (CID 105365301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).