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

C18H31N3 — CID 127041656

IUPAC(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine
SMILESCc1[nH]c(C(C)C)nc1CN[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C18H31N3/c1-10(2)17-20-12(4)16(21-17)9-19-15-8-13-7-14(11(15)3)18(13,5)6/h10-11,13-15,19H,7-9H2,1-6H3,(H,20,21)/t11-,13+,14-,15-/m1/s1
InChIKeyDNJZILNIODENJI-FAAHXZRKSA-N
MW289.47 g/mol
LogP4.00
Rot. Bonds4

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

(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine (PubChem CID 127041656) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(5-methyl-2-propan-2-yl-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-2-propan-2-yl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine
PubChem CID127041656
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine
SMILESCc1[nH]c(C(C)C)nc1CN[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C
InChIInChI=1S/C18H31N3/c1-10(2)17-20-12(4)16(21-17)9-19-15-8-13-7-14(11(15)3)18(13,5)6/h10-11,13-15,19H,7-9H2,1-6H3,(H,20,21)/t11-,13+,14-,15-/m1/s1
InChIKeyDNJZILNIODENJI-FAAHXZRKSA-N
XLogP4.00
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(5-methyl-2-propan-2-yl-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-2-propan-2-yl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine (CID 127041656) is (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(5-methyl-2-propan-2-yl-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-2-propan-2-yl-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-2-propan-2-yl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine is Cc1[nH]c(C(C)C)nc1CN[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-2-propan-2-yl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine?
The InChIKey is DNJZILNIODENJI-FAAHXZRKSA-N. The full InChI is InChI=1S/C18H31N3/c1-10(2)17-20-12(4)16(21-17)9-19-15-8-13-7-14(11(15)3)18(13,5)6/h10-11,13-15,19H,7-9H2,1-6H3,(H,20,21)/t11-,13+,14-,15-/m1/s1.
What are the key properties of (1R,2R,3R,5S)-2,6,6-trimethyl-N-[(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine?
(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine has a molecular weight of 289.47 g/mol, XLogP of 4.00, 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)-2,6,6-trimethyl-N-[(5-methyl-2-propan-2-yl-1H-imidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 127041656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).