(3S)-N-(cyclopropylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

C11H20N2 — CID 28948976

IUPAC(3S)-N-(cyclopropylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESC1CC1CN[C@@H]1CN2CCC1CC2
InChIInChI=1S/C11H20N2/c1-2-9(1)7-12-11-8-13-5-3-10(11)4-6-13/h9-12H,1-8H2/t11-/m1/s1
InChIKeyHBJFXQPWNMKFAB-LLVKDONJSA-N
MW180.29 g/mol
LogP1.08
Rot. Bonds3

About (3S)-N-(cyclopropylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

(3S)-N-(cyclopropylmethyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 28948976) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is (3S)-N-(cyclopropylmethyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(3S)-N-(cyclopropylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID28948976
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name(3S)-N-(cyclopropylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESC1CC1CN[C@@H]1CN2CCC1CC2
InChIInChI=1S/C11H20N2/c1-2-9(1)7-12-11-8-13-5-3-10(11)4-6-13/h9-12H,1-8H2/t11-/m1/s1
InChIKeyHBJFXQPWNMKFAB-LLVKDONJSA-N
XLogP1.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-N-(cyclopropylmethyl)-1-azabicyclo[2.2.2]octan-3-amine with MolForge

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Related Compounds

N-[(4-ethylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 60971601
N-(oxan-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 55208858
N-[(4-tert-butylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 104574757
N-(cyclohex-3-en-1-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43201367
3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]cyclohexan-1-ol
CID 114146600
4-[(1-azabicyclo[3.2.1]octan-4-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 105366218
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 28596292
tert-butyl 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate
CID 103759161
N-(thian-2-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 80596482
N-(2-ethylsulfonylethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43807688
N-cyclopropyl-1-azabicyclo[2.2.2]octan-3-amine
CID 43121520
N-(3-triethoxysilylpropyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 134940573

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(cyclopropylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (3S)-N-(cyclopropylmethyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 28948976) is (3S)-N-(cyclopropylmethyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (3S)-N-(cyclopropylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (3S)-N-(cyclopropylmethyl)-1-azabicyclo[2.2.2]octan-3-amine is C1CC1CN[C@@H]1CN2CCC1CC2.
What is the InChIKey of (3S)-N-(cyclopropylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is HBJFXQPWNMKFAB-LLVKDONJSA-N. The full InChI is InChI=1S/C11H20N2/c1-2-9(1)7-12-11-8-13-5-3-10(11)4-6-13/h9-12H,1-8H2/t11-/m1/s1.
What are the key properties of (3S)-N-(cyclopropylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
(3S)-N-(cyclopropylmethyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 180.29 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(cyclopropylmethyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 28948976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).