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

C12H21N3 — CID 105365300

IUPAC4-(aminomethyl)-N-but-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine
SMILESC#CCCNC1(CN)CCN2CCC1C2
InChIInChI=1S/C12H21N3/c1-2-3-6-14-12(10-13)5-8-15-7-4-11(12)9-15/h1,11,14H,3-10,13H2
InChIKeyQPHSKFVDMHNQHT-UHFFFAOYSA-N
MW207.32 g/mol
LogP0.02
Rot. Bonds4

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

4-(aminomethyl)-N-but-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine (PubChem CID 105365300) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 4-(aminomethyl)-N-but-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-but-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine
PubChem CID105365300
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name4-(aminomethyl)-N-but-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine
SMILESC#CCCNC1(CN)CCN2CCC1C2
InChIInChI=1S/C12H21N3/c1-2-3-6-14-12(10-13)5-8-15-7-4-11(12)9-15/h1,11,14H,3-10,13H2
InChIKeyQPHSKFVDMHNQHT-UHFFFAOYSA-N
XLogP0.02
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 50.02
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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Related Compounds

4-(aminomethyl)-N-(2,2,2-trifluoroethyl)-1-azabicyclo[3.2.1]octan-4-amine
CID 105365225
4-(aminomethyl)-N-(2,2-difluoroethyl)-1-azabicyclo[3.2.1]octan-4-amine
CID 105365263
3,7-Dimethyl-3,6-diazabicyclo[3.2.1]octane
CID 123245839
(1S,5R,7R)-3,7-dimethyl-3,6-diazabicyclo[3.2.1]octane
CID 130337625
6,7-Dimethyl-3,6-diazabicyclo[3.2.1]octane
CID 139403585
1-Methyl-4-piperazin-1-yl-4-propan-2-ylazepane
CID 142267205
(1S,5R)-3,7-dimethyl-3,6-diazabicyclo[3.2.1]octane
CID 171531529
3,7-Dimethyl-3,6-diazabicyclo[3.2.1]octane;ethane
CID 171531580
3,7-Dimethyl-3,6-diazabicyclo[3.2.1]octane;ethane
CID 171531863
6-Propan-2-yl-1,4-diazabicyclo[3.2.1]octane
CID 176948130
(1R,5S,7S)-3,7-dimethyl-3,6-diazabicyclo[3.2.1]octane
CID 176992529
10-But-3-ynyl-6,10-diazaspiro[4.6]undecane
CID 64949036

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-but-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine?
The IUPAC name of 4-(aminomethyl)-N-but-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine (CID 105365300) is 4-(aminomethyl)-N-but-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-but-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-but-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine is C#CCCNC1(CN)CCN2CCC1C2.
What is the InChIKey of 4-(aminomethyl)-N-but-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine?
The InChIKey is QPHSKFVDMHNQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-2-3-6-14-12(10-13)5-8-15-7-4-11(12)9-15/h1,11,14H,3-10,13H2.
What are the key properties of 4-(aminomethyl)-N-but-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine?
4-(aminomethyl)-N-but-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine has a molecular weight of 207.32 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-but-3-ynyl-1-azabicyclo[3.2.1]octan-4-amine is sourced from PubChem (CID 105365300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).