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

C16H30ClN — CID 51032071

IUPAC(1R,2R,3R,5S)-N-cyclohexyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1NC1CCCCC1)C2(C)C.Cl
InChIInChI=1S/C16H29N.ClH/c1-11-14-9-12(16(14,2)3)10-15(11)17-13-7-5-4-6-8-13;/h11-15,17H,4-10H2,1-3H3;1H/t11-,12+,14-,15-;/m1./s1
InChIKeyKRBVTQIUQYHKBE-DHGOQAQZSA-N
MW271.88 g/mol
LogP4.40
Rot. Bonds2

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

(1R,2R,3R,5S)-N-cyclohexyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride (PubChem CID 51032071) has the molecular formula C16H30ClN and a molecular weight of 271.88 g/mol. Its IUPAC name is (1R,2R,3R,5S)-N-cyclohexyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride.

Molecular Properties

Compound Name(1R,2R,3R,5S)-N-cyclohexyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride
PubChem CID51032071
Molecular FormulaC16H30ClN
Molecular Weight271.88 g/mol
Exact Mass271.21
IUPAC Name(1R,2R,3R,5S)-N-cyclohexyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1NC1CCCCC1)C2(C)C.Cl
InChIInChI=1S/C16H29N.ClH/c1-11-14-9-12(16(14,2)3)10-15(11)17-13-7-5-4-6-8-13;/h11-15,17H,4-10H2,1-3H3;1H/t11-,12+,14-,15-;/m1./s1
InChIKeyKRBVTQIUQYHKBE-DHGOQAQZSA-N
XLogP4.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.88
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,2R,3R,5S)-N-cyclohexyl-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-cyclohexyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride?
The IUPAC name of (1R,2R,3R,5S)-N-cyclohexyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride (CID 51032071) is (1R,2R,3R,5S)-N-cyclohexyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride.
What is the SMILES notation for (1R,2R,3R,5S)-N-cyclohexyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride?
The canonical SMILES for (1R,2R,3R,5S)-N-cyclohexyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride is C[C@@H]1[C@H]2C[C@@H](C[C@H]1NC1CCCCC1)C2(C)C.Cl.
What is the InChIKey of (1R,2R,3R,5S)-N-cyclohexyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride?
The InChIKey is KRBVTQIUQYHKBE-DHGOQAQZSA-N. The full InChI is InChI=1S/C16H29N.ClH/c1-11-14-9-12(16(14,2)3)10-15(11)17-13-7-5-4-6-8-13;/h11-15,17H,4-10H2,1-3H3;1H/t11-,12+,14-,15-;/m1./s1.
What are the key properties of (1R,2R,3R,5S)-N-cyclohexyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride?
(1R,2R,3R,5S)-N-cyclohexyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride has a molecular weight of 271.88 g/mol, XLogP of 4.40, 2 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-cyclohexyl-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine;hydrochloride is sourced from PubChem (CID 51032071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).