(1S,4S)-2-methyl-5-[(1R)-1-phenylethyl]-2,5-diazabicyclo[2.2.1]heptane

C14H20N2 — CID 24787409

IUPAC(1S,4S)-2-methyl-5-[(1R)-1-phenylethyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESC[C@H](c1ccccc1)N1C[C@@H]2C[C@H]1CN2C
InChIInChI=1S/C14H20N2/c1-11(12-6-4-3-5-7-12)16-10-13-8-14(16)9-15(13)2/h3-7,11,13-14H,8-10H2,1-2H3/t11-,13+,14+/m1/s1
InChIKeyHOSLBBWFQOIFQI-XBFCOCLRSA-N
MW216.33 g/mol
LogP2.14
Rot. Bonds2

About (1S,4S)-2-methyl-5-[(1R)-1-phenylethyl]-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-methyl-5-[(1R)-1-phenylethyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 24787409) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is (1S,4S)-2-methyl-5-[(1R)-1-phenylethyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-methyl-5-[(1R)-1-phenylethyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID24787409
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name(1S,4S)-2-methyl-5-[(1R)-1-phenylethyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESC[C@H](c1ccccc1)N1C[C@@H]2C[C@H]1CN2C
InChIInChI=1S/C14H20N2/c1-11(12-6-4-3-5-7-12)16-10-13-8-14(16)9-15(13)2/h3-7,11,13-14H,8-10H2,1-2H3/t11-,13+,14+/m1/s1
InChIKeyHOSLBBWFQOIFQI-XBFCOCLRSA-N
XLogP2.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-1-[(1S)-1-phenylethyl]aziridine
CID 71369134
2-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-2-ol
CID 12025791
2,6-diphenyl-3,7-bis[(1S)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane
CID 102515555
2-methyl-5-(3-propan-2-ylphenyl)-2,5-diazabicyclo[2.2.1]heptane
CID 169288848
(R)-phenyl-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]methanol
CID 134930781
(2S)-2-ethenyl-1-[(1R)-1-phenylethyl]aziridine
CID 101221832
(2S,5S)-2,5-dimethyl-1-(1-phenylethyl)piperidine
CID 59989968
2-methyl-5-(2-methyl-4-phenylhexan-2-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 90757817
(1R,3R,4R)-2,5-bis[(1S)-1-phenylethyl]-3-prop-2-enyl-2,5-diazabicyclo[2.2.1]heptane
CID 11638798
(3aR,6aR)-5-methyl-1-[(1R)-1-phenylethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole
CID 71269820
(1S,4R)-2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-6-one
CID 10703897
2-methyl-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-one
CID 10965971

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-methyl-5-[(1R)-1-phenylethyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-methyl-5-[(1R)-1-phenylethyl]-2,5-diazabicyclo[2.2.1]heptane (CID 24787409) is (1S,4S)-2-methyl-5-[(1R)-1-phenylethyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-methyl-5-[(1R)-1-phenylethyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-methyl-5-[(1R)-1-phenylethyl]-2,5-diazabicyclo[2.2.1]heptane is C[C@H](c1ccccc1)N1C[C@@H]2C[C@H]1CN2C.
What is the InChIKey of (1S,4S)-2-methyl-5-[(1R)-1-phenylethyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is HOSLBBWFQOIFQI-XBFCOCLRSA-N. The full InChI is InChI=1S/C14H20N2/c1-11(12-6-4-3-5-7-12)16-10-13-8-14(16)9-15(13)2/h3-7,11,13-14H,8-10H2,1-2H3/t11-,13+,14+/m1/s1.
What are the key properties of (1S,4S)-2-methyl-5-[(1R)-1-phenylethyl]-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-methyl-5-[(1R)-1-phenylethyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 216.33 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-methyl-5-[(1R)-1-phenylethyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 24787409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).