(1R,2R,3R,5S)-N-[(2-cyclopentyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

C19H31N3 — CID 127040887

IUPAC(1R,2R,3R,5S)-N-[(2-cyclopentyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1NCc1cnc(C3CCCC3)[nH]1)C2(C)C
InChIInChI=1S/C19H31N3/c1-12-16-8-14(19(16,2)3)9-17(12)20-10-15-11-21-18(22-15)13-6-4-5-7-13/h11-14,16-17,20H,4-10H2,1-3H3,(H,21,22)/t12-,14+,16-,17-/m1/s1
InChIKeyYFSHBAPGVNVFHC-JWZBEHFJSA-N
MW301.48 g/mol
LogP4.23
Rot. Bonds4

About (1R,2R,3R,5S)-N-[(2-cyclopentyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine

(1R,2R,3R,5S)-N-[(2-cyclopentyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (PubChem CID 127040887) has the molecular formula C19H31N3 and a molecular weight of 301.48 g/mol. Its IUPAC name is (1R,2R,3R,5S)-N-[(2-cyclopentyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name(1R,2R,3R,5S)-N-[(2-cyclopentyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
PubChem CID127040887
Molecular FormulaC19H31N3
Molecular Weight301.48 g/mol
Exact Mass301.25
IUPAC Name(1R,2R,3R,5S)-N-[(2-cyclopentyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1NCc1cnc(C3CCCC3)[nH]1)C2(C)C
InChIInChI=1S/C19H31N3/c1-12-16-8-14(19(16,2)3)9-17(12)20-10-15-11-21-18(22-15)13-6-4-5-7-13/h11-14,16-17,20H,4-10H2,1-3H3,(H,21,22)/t12-,14+,16-,17-/m1/s1
InChIKeyYFSHBAPGVNVFHC-JWZBEHFJSA-N
XLogP4.23
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S)-N-[(2-cyclopentyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The IUPAC name of (1R,2R,3R,5S)-N-[(2-cyclopentyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine (CID 127040887) is (1R,2R,3R,5S)-N-[(2-cyclopentyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for (1R,2R,3R,5S)-N-[(2-cyclopentyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for (1R,2R,3R,5S)-N-[(2-cyclopentyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is C[C@@H]1[C@H]2C[C@@H](C[C@H]1NCc1cnc(C3CCCC3)[nH]1)C2(C)C.
What is the InChIKey of (1R,2R,3R,5S)-N-[(2-cyclopentyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
The InChIKey is YFSHBAPGVNVFHC-JWZBEHFJSA-N. The full InChI is InChI=1S/C19H31N3/c1-12-16-8-14(19(16,2)3)9-17(12)20-10-15-11-21-18(22-15)13-6-4-5-7-13/h11-14,16-17,20H,4-10H2,1-3H3,(H,21,22)/t12-,14+,16-,17-/m1/s1.
What are the key properties of (1R,2R,3R,5S)-N-[(2-cyclopentyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine?
(1R,2R,3R,5S)-N-[(2-cyclopentyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine has a molecular weight of 301.48 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5S)-N-[(2-cyclopentyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 127040887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).