(1S,2R,4R)-1,7,7-trimethyl-N-prop-2-enylbicyclo[2.2.1]heptan-2-amine

C13H23N — CID 98119738

IUPAC(1S,2R,4R)-1,7,7-trimethyl-N-prop-2-enylbicyclo[2.2.1]heptan-2-amine
SMILESC=CCN[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C13H23N/c1-5-8-14-11-9-10-6-7-13(11,4)12(10,2)3/h5,10-11,14H,1,6-9H2,2-4H3/t10-,11-,13-/m1/s1
InChIKeyOFBQFSFZYKHNHZ-NQBHXWOUSA-N
MW193.33 g/mol
LogP2.98
Rot. Bonds3

About (1S,2R,4R)-1,7,7-trimethyl-N-prop-2-enylbicyclo[2.2.1]heptan-2-amine

(1S,2R,4R)-1,7,7-trimethyl-N-prop-2-enylbicyclo[2.2.1]heptan-2-amine (PubChem CID 98119738) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is (1S,2R,4R)-1,7,7-trimethyl-N-prop-2-enylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1S,2R,4R)-1,7,7-trimethyl-N-prop-2-enylbicyclo[2.2.1]heptan-2-amine
PubChem CID98119738
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name(1S,2R,4R)-1,7,7-trimethyl-N-prop-2-enylbicyclo[2.2.1]heptan-2-amine
SMILESC=CCN[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C13H23N/c1-5-8-14-11-9-10-6-7-13(11,4)12(10,2)3/h5,10-11,14H,1,6-9H2,2-4H3/t10-,11-,13-/m1/s1
InChIKeyOFBQFSFZYKHNHZ-NQBHXWOUSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4S)-N-ethyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 101269305
(1S,2R,4R)-1,7,7-trimethyl-N-propylbicyclo[2.2.1]heptan-2-amine
CID 124572596
(1S,4S)-1,7,7-trimethyl-N-propylbicyclo[2.2.1]heptan-2-amine
CID 55268656
(1S)-N-but-2-ynyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 103905893
(1S,2S,4R)-N-(2-methoxyethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 124572600
2-methyl-1-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propan-2-ol
CID 103894846
N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enamide
CID 3824523
N-(2,2-dimethylbutyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 103460678
4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butan-1-ol
CID 106841082
[1-[[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]methyl]cyclohexyl]methanol
CID 81412425
N'-methyl-N'-propan-2-yl-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)propane-1,3-diamine
CID 106040590
N-methyl-2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]acetamide
CID 103951928

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-1,7,7-trimethyl-N-prop-2-enylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1S,2R,4R)-1,7,7-trimethyl-N-prop-2-enylbicyclo[2.2.1]heptan-2-amine (CID 98119738) is (1S,2R,4R)-1,7,7-trimethyl-N-prop-2-enylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1S,2R,4R)-1,7,7-trimethyl-N-prop-2-enylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1S,2R,4R)-1,7,7-trimethyl-N-prop-2-enylbicyclo[2.2.1]heptan-2-amine is C=CCN[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of (1S,2R,4R)-1,7,7-trimethyl-N-prop-2-enylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is OFBQFSFZYKHNHZ-NQBHXWOUSA-N. The full InChI is InChI=1S/C13H23N/c1-5-8-14-11-9-10-6-7-13(11,4)12(10,2)3/h5,10-11,14H,1,6-9H2,2-4H3/t10-,11-,13-/m1/s1.
What are the key properties of (1S,2R,4R)-1,7,7-trimethyl-N-prop-2-enylbicyclo[2.2.1]heptan-2-amine?
(1S,2R,4R)-1,7,7-trimethyl-N-prop-2-enylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 193.33 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-1,7,7-trimethyl-N-prop-2-enylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 98119738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).