[(1S,2R)-2-propoxycyclopropyl]methylbenzene

C13H18O — CID 100914169

IUPAC[(1S,2R)-2-propoxycyclopropyl]methylbenzene
SMILESCCCO[C@@H]1C[C@@H]1Cc1ccccc1
InChIInChI=1S/C13H18O/c1-2-8-14-13-10-12(13)9-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13+/m0/s1
InChIKeyNDWISUZERPOTPM-QWHCGFSZSA-N
MW190.29 g/mol
LogP3.04
Rot. Bonds5

About [(1S,2R)-2-propoxycyclopropyl]methylbenzene

[(1S,2R)-2-propoxycyclopropyl]methylbenzene (PubChem CID 100914169) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is [(1S,2R)-2-propoxycyclopropyl]methylbenzene.

Molecular Properties

Compound Name[(1S,2R)-2-propoxycyclopropyl]methylbenzene
PubChem CID100914169
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name[(1S,2R)-2-propoxycyclopropyl]methylbenzene
SMILESCCCO[C@@H]1C[C@@H]1Cc1ccccc1
InChIInChI=1S/C13H18O/c1-2-8-14-13-10-12(13)9-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13+/m0/s1
InChIKeyNDWISUZERPOTPM-QWHCGFSZSA-N
XLogP3.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[(1S,2R)-2-methoxycyclopropyl]methylbenzene
CID 100914167
dibenzyl [(1S,2R,4S,6R)-2,4-bis(phenylmethoxy)-6-propoxycyclohexyl] phosphate
CID 15265960
(1S,4S)-2,5-dibenzylbicyclo[2.2.1]heptane
CID 101446934
N-[(2-benzylcyclopropyl)methyl]propan-1-amine
CID 62708370
2-propoxycyclopropan-1-ol
CID 174614862
[(1R,2R)-2-butoxycyclopropyl]benzene
CID 13263839
[(1R,2S)-2-butoxycyclopropyl]benzene
CID 13263840
(3R,4S)-3-benzyl-4-methoxypyrrolidine
CID 59265809
[(2S)-2-butoxycyclopropyl]benzene
CID 90226086
N-[(2-benzylcyclopropyl)methyl]ethanamine
CID 62703862
4-methyl-2-propoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 115420176
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-propoxycyclopropyl]methylbenzene?
The IUPAC name of [(1S,2R)-2-propoxycyclopropyl]methylbenzene (CID 100914169) is [(1S,2R)-2-propoxycyclopropyl]methylbenzene.
What is the SMILES notation for [(1S,2R)-2-propoxycyclopropyl]methylbenzene?
The canonical SMILES for [(1S,2R)-2-propoxycyclopropyl]methylbenzene is CCCO[C@@H]1C[C@@H]1Cc1ccccc1.
What is the InChIKey of [(1S,2R)-2-propoxycyclopropyl]methylbenzene?
The InChIKey is NDWISUZERPOTPM-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H18O/c1-2-8-14-13-10-12(13)9-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of [(1S,2R)-2-propoxycyclopropyl]methylbenzene?
[(1S,2R)-2-propoxycyclopropyl]methylbenzene has a molecular weight of 190.29 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-propoxycyclopropyl]methylbenzene is sourced from PubChem (CID 100914169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).