(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(2-propan-2-yl-4-propyl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine

C20H35N3 — CID 127041948

IUPAC(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(2-propan-2-yl-4-propyl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine
SMILESCCCc1nc(C(C)C)[nH]c1CN[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C20H35N3/c1-7-8-16-18(23-19(22-16)12(2)3)11-21-17-10-14-9-15(13(17)4)20(14,5)6/h12-15,17,21H,7-11H2,1-6H3,(H,22,23)/t13-,14+,15-,17-/m1/s1
InChIKeyXYWSPMYNOSXEDQ-JYYAWHABSA-N
MW317.52 g/mol
LogP4.65
Rot. Bonds6

About (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(2-propan-2-yl-4-propyl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine

(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(2-propan-2-yl-4-propyl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine (PubChem CID 127041948) has the molecular formula C20H35N3 and a molecular weight of 317.52 g/mol. Its IUPAC name is (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(2-propan-2-yl-4-propyl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(2-propan-2-yl-4-propyl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine
PubChem CID127041948
Molecular FormulaC20H35N3
Molecular Weight317.52 g/mol
Exact Mass317.28
IUPAC Name(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(2-propan-2-yl-4-propyl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine
SMILESCCCc1nc(C(C)C)[nH]c1CN[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C20H35N3/c1-7-8-16-18(23-19(22-16)12(2)3)11-21-17-10-14-9-15(13(17)4)20(14,5)6/h12-15,17,21H,7-11H2,1-6H3,(H,22,23)/t13-,14+,15-,17-/m1/s1
InChIKeyXYWSPMYNOSXEDQ-JYYAWHABSA-N
XLogP4.65
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(2-propan-2-yl-4-propyl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine with MolForge

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Related Compounds

CID 127038896
CID 127038896
CID 127039562
CID 127039562
CID 127041655
CID 127041655
CID 127039561
CID 127039561
CID 127041190
CID 127041190
CID 127041191
CID 127041191
CID 127041657
CID 127041657
CID 127041949
CID 127041949
CID 127041656
CID 127041656
CID 78096011
CID 78096011
CID 78115623
CID 78115623
CID 123668089
CID 123668089

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(2-propan-2-yl-4-propyl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine?
The IUPAC name of (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(2-propan-2-yl-4-propyl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine (CID 127041948) is (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(2-propan-2-yl-4-propyl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(2-propan-2-yl-4-propyl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(2-propan-2-yl-4-propyl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine is CCCc1nc(C(C)C)[nH]c1CN[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C.
What is the InChIKey of (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(2-propan-2-yl-4-propyl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine?
The InChIKey is XYWSPMYNOSXEDQ-JYYAWHABSA-N. The full InChI is InChI=1S/C20H35N3/c1-7-8-16-18(23-19(22-16)12(2)3)11-21-17-10-14-9-15(13(17)4)20(14,5)6/h12-15,17,21H,7-11H2,1-6H3,(H,22,23)/t13-,14+,15-,17-/m1/s1.
What are the key properties of (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(2-propan-2-yl-4-propyl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine?
(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(2-propan-2-yl-4-propyl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine has a molecular weight of 317.52 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(2-propan-2-yl-4-propyl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 127041948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).