(1R,2R,3R,5S)-N-(cyclopropylmethyl)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride

C14H26ClN — CID 51032069

IUPAC(1R,2R,3R,5S)-N-(cyclopropylmethyl)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1NCC1CC1)C2(C)C.Cl
InChIInChI=1S/C14H25N.ClH/c1-9-12-6-11(14(12,2)3)7-13(9)15-8-10-4-5-10;/h9-13,15H,4-8H2,1-3H3;1H/t9-,11+,12-,13-;/m1./s1
InChIKeyVTWMZTZDWQNBMO-AFCHEPGCSA-N
MW243.82 g/mol
LogP3.48
Rot. Bonds3

About (1R,2R,3R,5S)-N-(cyclopropylmethyl)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride

(1R,2R,3R,5S)-N-(cyclopropylmethyl)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride (PubChem CID 51032069) has the molecular formula C14H26ClN and a molecular weight of 243.82 g/mol. Its IUPAC name is (1R,2R,3R,5S)-N-(cyclopropylmethyl)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride.

Molecular Properties

Compound Name(1R,2R,3R,5S)-N-(cyclopropylmethyl)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride
PubChem CID51032069
Molecular FormulaC14H26ClN
Molecular Weight243.82 g/mol
Exact Mass243.18
IUPAC Name(1R,2R,3R,5S)-N-(cyclopropylmethyl)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1NCC1CC1)C2(C)C.Cl
InChIInChI=1S/C14H25N.ClH/c1-9-12-6-11(14(12,2)3)7-13(9)15-8-10-4-5-10;/h9-13,15H,4-8H2,1-3H3;1H/t9-,11+,12-,13-;/m1./s1
InChIKeyVTWMZTZDWQNBMO-AFCHEPGCSA-N
XLogP3.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.82
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,2R,3R,5S)-N-(cyclopropylmethyl)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S)-N-(cyclopropylmethyl)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride?
The IUPAC name of (1R,2R,3R,5S)-N-(cyclopropylmethyl)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride (CID 51032069) is (1R,2R,3R,5S)-N-(cyclopropylmethyl)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride.
What is the SMILES notation for (1R,2R,3R,5S)-N-(cyclopropylmethyl)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride?
The canonical SMILES for (1R,2R,3R,5S)-N-(cyclopropylmethyl)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride is C[C@@H]1[C@H]2C[C@@H](C[C@H]1NCC1CC1)C2(C)C.Cl.
What is the InChIKey of (1R,2R,3R,5S)-N-(cyclopropylmethyl)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride?
The InChIKey is VTWMZTZDWQNBMO-AFCHEPGCSA-N. The full InChI is InChI=1S/C14H25N.ClH/c1-9-12-6-11(14(12,2)3)7-13(9)15-8-10-4-5-10;/h9-13,15H,4-8H2,1-3H3;1H/t9-,11+,12-,13-;/m1./s1.
What are the key properties of (1R,2R,3R,5S)-N-(cyclopropylmethyl)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride?
(1R,2R,3R,5S)-N-(cyclopropylmethyl)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride has a molecular weight of 243.82 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5S)-N-(cyclopropylmethyl)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride is sourced from PubChem (CID 51032069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).