N-[1-(4-ethoxy-2,5-dimethylphenyl)propan-2-yl]cyclopropanamine

C16H25NO — CID 112513375

IUPACN-[1-(4-ethoxy-2,5-dimethylphenyl)propan-2-yl]cyclopropanamine
SMILESCCOc1cc(C)c(CC(C)NC2CC2)cc1C
InChIInChI=1S/C16H25NO/c1-5-18-16-9-11(2)14(8-12(16)3)10-13(4)17-15-6-7-15/h8-9,13,15,17H,5-7,10H2,1-4H3
InChIKeyBLDKQJQTYPESDG-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.39
Rot. Bonds6

About N-[1-(4-ethoxy-2,5-dimethylphenyl)propan-2-yl]cyclopropanamine

N-[1-(4-ethoxy-2,5-dimethylphenyl)propan-2-yl]cyclopropanamine (PubChem CID 112513375) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is N-[1-(4-ethoxy-2,5-dimethylphenyl)propan-2-yl]cyclopropanamine.

Molecular Properties

Compound NameN-[1-(4-ethoxy-2,5-dimethylphenyl)propan-2-yl]cyclopropanamine
PubChem CID112513375
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC NameN-[1-(4-ethoxy-2,5-dimethylphenyl)propan-2-yl]cyclopropanamine
SMILESCCOc1cc(C)c(CC(C)NC2CC2)cc1C
InChIInChI=1S/C16H25NO/c1-5-18-16-9-11(2)14(8-12(16)3)10-13(4)17-15-6-7-15/h8-9,13,15,17H,5-7,10H2,1-4H3
InChIKeyBLDKQJQTYPESDG-UHFFFAOYSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethoxy-2,5-dimethylphenyl)propan-2-yl]cyclopropanamine?
The IUPAC name of N-[1-(4-ethoxy-2,5-dimethylphenyl)propan-2-yl]cyclopropanamine (CID 112513375) is N-[1-(4-ethoxy-2,5-dimethylphenyl)propan-2-yl]cyclopropanamine.
What is the SMILES notation for N-[1-(4-ethoxy-2,5-dimethylphenyl)propan-2-yl]cyclopropanamine?
The canonical SMILES for N-[1-(4-ethoxy-2,5-dimethylphenyl)propan-2-yl]cyclopropanamine is CCOc1cc(C)c(CC(C)NC2CC2)cc1C.
What is the InChIKey of N-[1-(4-ethoxy-2,5-dimethylphenyl)propan-2-yl]cyclopropanamine?
The InChIKey is BLDKQJQTYPESDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-5-18-16-9-11(2)14(8-12(16)3)10-13(4)17-15-6-7-15/h8-9,13,15,17H,5-7,10H2,1-4H3.
What are the key properties of N-[1-(4-ethoxy-2,5-dimethylphenyl)propan-2-yl]cyclopropanamine?
N-[1-(4-ethoxy-2,5-dimethylphenyl)propan-2-yl]cyclopropanamine has a molecular weight of 247.38 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethoxy-2,5-dimethylphenyl)propan-2-yl]cyclopropanamine is sourced from PubChem (CID 112513375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).