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

C15H25N3 — CID 127038896

IUPAC(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine
SMILESCc1[nH]cnc1CN[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C15H25N3/c1-9-12-5-11(15(12,3)4)6-13(9)16-7-14-10(2)17-8-18-14/h8-9,11-13,16H,5-7H2,1-4H3,(H,17,18)/t9-,11+,12-,13-/m1/s1
InChIKeyPBJZRRVFAQNCME-GWNIPJSYSA-N
MW247.39 g/mol
LogP2.88
Rot. Bonds3

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

(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine (PubChem CID 127038896) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine
PubChem CID127038896
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine
SMILESCc1[nH]cnc1CN[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C15H25N3/c1-9-12-5-11(15(12,3)4)6-13(9)16-7-14-10(2)17-8-18-14/h8-9,11-13,16H,5-7H2,1-4H3,(H,17,18)/t9-,11+,12-,13-/m1/s1
InChIKeyPBJZRRVFAQNCME-GWNIPJSYSA-N
XLogP2.88
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(1R,2R,3R,5S)-N-[(4-cyclopropyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 127039562
(1R,2R,3R,5S)-N-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 127041655
(1R,2R,3R,5S)-N-[(4-ethyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 127039561
(1R,2R,3R,5S)-2,6,6-trimethyl-N-[[2-(2-methylpropyl)-1H-imidazol-5-yl]methyl]bicyclo[3.1.1]heptan-3-amine
CID 127040587
(1R,2R,3R,5S)-N-[(4-tert-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 127041190
(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(4-propyl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine
CID 127041191
(1R,2R,3R,5S)-N-[(2-ethyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 127041194
(1R,2R,3R,5S)-N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 127041196
(1R,2R,3R,5S)-N-[(2-cyclopropyl-5-methyl-1H-imidazol-4-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 127041657
(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
(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(2-propan-2-yl-1H-imidazol-5-yl)methyl]bicyclo[3.1.1]heptan-3-amine
CID 127038552
(1R,2R,3R,5S)-N-[(2-butyl-1H-imidazol-5-yl)methyl]-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 127040886

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine?
The IUPAC name of (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine (CID 127038896) is (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine is Cc1[nH]cnc1CN[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-[(5-methyl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine?
The InChIKey is PBJZRRVFAQNCME-GWNIPJSYSA-N. The full InChI is InChI=1S/C15H25N3/c1-9-12-5-11(15(12,3)4)6-13(9)16-7-14-10(2)17-8-18-14/h8-9,11-13,16H,5-7H2,1-4H3,(H,17,18)/t9-,11+,12-,13-/m1/s1.
What are the key properties of (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine?
(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine has a molecular weight of 247.39 g/mol, XLogP of 2.88, 3 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-[(5-methyl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 127038896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).