(1R,2R,3R,3'R,4S)-3'-(aminomethyl)spiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine

C13H24N2 — CID 170439997

IUPAC(1R,2R,3R,3'R,4S)-3'-(aminomethyl)spiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine
SMILESNC[C@@H]1CCC[C@@]2(C1)[C@H]1CC[C@H](C1)[C@H]2N
InChIInChI=1S/C13H24N2/c14-8-9-2-1-5-13(7-9)11-4-3-10(6-11)12(13)15/h9-12H,1-8,14-15H2/t9-,10-,11+,12-,13-/m1/s1
InChIKeyAOWUQDNPQUWAJC-UJPOAAIJSA-N
MW208.35 g/mol
LogP1.88
Rot. Bonds1

About (1R,2R,3R,3'R,4S)-3'-(aminomethyl)spiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine

(1R,2R,3R,3'R,4S)-3'-(aminomethyl)spiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine (PubChem CID 170439997) has the molecular formula C13H24N2 and a molecular weight of 208.35 g/mol. Its IUPAC name is (1R,2R,3R,3'R,4S)-3'-(aminomethyl)spiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine.

Molecular Properties

Compound Name(1R,2R,3R,3'R,4S)-3'-(aminomethyl)spiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine
PubChem CID170439997
Molecular FormulaC13H24N2
Molecular Weight208.35 g/mol
Exact Mass208.19
IUPAC Name(1R,2R,3R,3'R,4S)-3'-(aminomethyl)spiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine
SMILESNC[C@@H]1CCC[C@@]2(C1)[C@H]1CC[C@H](C1)[C@H]2N
InChIInChI=1S/C13H24N2/c14-8-9-2-1-5-13(7-9)11-4-3-10(6-11)12(13)15/h9-12H,1-8,14-15H2/t9-,10-,11+,12-,13-/m1/s1
InChIKeyAOWUQDNPQUWAJC-UJPOAAIJSA-N
XLogP1.88
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,1'S,2R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]methanol
CID 170440223
(2S,3R,3'S,4S)-3'-ethylspiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine
CID 170439902
(1R,2R,3R,3'R,4S)-3'-propylspiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine
CID 170439838
(2S,3R,3'R,4S)-3'-propylspiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine
CID 170439916
(1S,2R,3S,3'R,4R)-3'-(methoxymethyl)spiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine
CID 164833635
(1R,2R,3S,3'S,4S)-3'-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine
CID 164833722
(1R,1'R,2S,3S,4S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxamide
CID 164833596
1-[(1S,1'S,2S,3R,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]ethanone
CID 170439862
1-[(1S,1'R,2R,3S,4R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-yl]ethanone
CID 170439845
(1S,2S,3R,3'S,4R)-3'-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-2-amine
CID 164833383
ethyl (1R,1'R,2R,3S,4S)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate
CID 170440032
ethyl (1'S,2S,3R)-3-aminospiro[bicyclo[2.2.1]heptane-2,3'-cyclohexane]-1'-carboxylate
CID 167144778

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,3'R,4S)-3'-(aminomethyl)spiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine?
The IUPAC name of (1R,2R,3R,3'R,4S)-3'-(aminomethyl)spiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine (CID 170439997) is (1R,2R,3R,3'R,4S)-3'-(aminomethyl)spiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine.
What is the SMILES notation for (1R,2R,3R,3'R,4S)-3'-(aminomethyl)spiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine?
The canonical SMILES for (1R,2R,3R,3'R,4S)-3'-(aminomethyl)spiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine is NC[C@@H]1CCC[C@@]2(C1)[C@H]1CC[C@H](C1)[C@H]2N.
What is the InChIKey of (1R,2R,3R,3'R,4S)-3'-(aminomethyl)spiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine?
The InChIKey is AOWUQDNPQUWAJC-UJPOAAIJSA-N. The full InChI is InChI=1S/C13H24N2/c14-8-9-2-1-5-13(7-9)11-4-3-10(6-11)12(13)15/h9-12H,1-8,14-15H2/t9-,10-,11+,12-,13-/m1/s1.
What are the key properties of (1R,2R,3R,3'R,4S)-3'-(aminomethyl)spiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine?
(1R,2R,3R,3'R,4S)-3'-(aminomethyl)spiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine has a molecular weight of 208.35 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,3'R,4S)-3'-(aminomethyl)spiro[bicyclo[2.2.1]heptane-3,1'-cyclohexane]-2-amine is sourced from PubChem (CID 170439997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).