4-(aminomethyl)-3-propyl-3-azabicyclo[3.1.1]heptan-2-one

C10H18N2O — CID 105440206

IUPAC4-(aminomethyl)-3-propyl-3-azabicyclo[3.1.1]heptan-2-one
SMILESCCCN1C(=O)C2CC(C2)C1CN
InChIInChI=1S/C10H18N2O/c1-2-3-12-9(6-11)7-4-8(5-7)10(12)13/h7-9H,2-6,11H2,1H3
InChIKeySQOPPNJLBRNQLZ-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.59
Rot. Bonds3

About 4-(aminomethyl)-3-propyl-3-azabicyclo[3.1.1]heptan-2-one

4-(aminomethyl)-3-propyl-3-azabicyclo[3.1.1]heptan-2-one (PubChem CID 105440206) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 4-(aminomethyl)-3-propyl-3-azabicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-3-propyl-3-azabicyclo[3.1.1]heptan-2-one
PubChem CID105440206
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name4-(aminomethyl)-3-propyl-3-azabicyclo[3.1.1]heptan-2-one
SMILESCCCN1C(=O)C2CC(C2)C1CN
InChIInChI=1S/C10H18N2O/c1-2-3-12-9(6-11)7-4-8(5-7)10(12)13/h7-9H,2-6,11H2,1H3
InChIKeySQOPPNJLBRNQLZ-UHFFFAOYSA-N
XLogP0.59
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(aminomethyl)-3-methyl-3-azabicyclo[3.1.0]hexan-2-one
CID 105428130
4-(aminomethyl)-3-(3-fluorophenyl)-3-azabicyclo[3.1.1]heptan-2-one
CID 105494346
2-propyl-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 139517036
(1R,5R)-3-propyl-3-azabicyclo[3.1.1]heptan-6-one
CID 98070002
(1R,4S)-2-(2-aminoethyl)-2-azabicyclo[2.2.1]heptan-3-one
CID 139516955
3-[(2-methylcyclopropyl)amino]-1-propylpyrrolidine-2,5-dione
CID 62397716
3-cyclopropyl-1,6-dipropylpiperazine-2,5-dione
CID 64886190
6-cyclopropyl-3-ethyl-1-propylpiperazine-2,5-dione
CID 64901468
5-methyl-6-propyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83241893
2-propan-2-yl-3-propylimidazolidin-4-one
CID 83241990
3-cyclopropyl-7-methyl-1-propyl-1,4-diazepane-2,5-dione
CID 64882100
2-cyclopentyl-3,5-dipropylimidazolidin-4-one
CID 83242252

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-3-propyl-3-azabicyclo[3.1.1]heptan-2-one?
The IUPAC name of 4-(aminomethyl)-3-propyl-3-azabicyclo[3.1.1]heptan-2-one (CID 105440206) is 4-(aminomethyl)-3-propyl-3-azabicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for 4-(aminomethyl)-3-propyl-3-azabicyclo[3.1.1]heptan-2-one?
The canonical SMILES for 4-(aminomethyl)-3-propyl-3-azabicyclo[3.1.1]heptan-2-one is CCCN1C(=O)C2CC(C2)C1CN.
What is the InChIKey of 4-(aminomethyl)-3-propyl-3-azabicyclo[3.1.1]heptan-2-one?
The InChIKey is SQOPPNJLBRNQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-2-3-12-9(6-11)7-4-8(5-7)10(12)13/h7-9H,2-6,11H2,1H3.
What are the key properties of 4-(aminomethyl)-3-propyl-3-azabicyclo[3.1.1]heptan-2-one?
4-(aminomethyl)-3-propyl-3-azabicyclo[3.1.1]heptan-2-one has a molecular weight of 182.27 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-3-propyl-3-azabicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 105440206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).