N-[[3-[(2,6-dimethylphenyl)methyl]-2-methyloxolan-3-yl]methyl]cyclopropanamine

C18H27NO — CID 114534899

IUPACN-[[3-[(2,6-dimethylphenyl)methyl]-2-methyloxolan-3-yl]methyl]cyclopropanamine
SMILESCc1cccc(C)c1CC1(CNC2CC2)CCOC1C
InChIInChI=1S/C18H27NO/c1-13-5-4-6-14(2)17(13)11-18(9-10-20-15(18)3)12-19-16-7-8-16/h4-6,15-16,19H,7-12H2,1-3H3
InChIKeyKMRHLGPEJPUJNK-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.39
Rot. Bonds5

About N-[[3-[(2,6-dimethylphenyl)methyl]-2-methyloxolan-3-yl]methyl]cyclopropanamine

N-[[3-[(2,6-dimethylphenyl)methyl]-2-methyloxolan-3-yl]methyl]cyclopropanamine (PubChem CID 114534899) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is N-[[3-[(2,6-dimethylphenyl)methyl]-2-methyloxolan-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-[(2,6-dimethylphenyl)methyl]-2-methyloxolan-3-yl]methyl]cyclopropanamine
PubChem CID114534899
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC NameN-[[3-[(2,6-dimethylphenyl)methyl]-2-methyloxolan-3-yl]methyl]cyclopropanamine
SMILESCc1cccc(C)c1CC1(CNC2CC2)CCOC1C
InChIInChI=1S/C18H27NO/c1-13-5-4-6-14(2)17(13)11-18(9-10-20-15(18)3)12-19-16-7-8-16/h4-6,15-16,19H,7-12H2,1-3H3
InChIKeyKMRHLGPEJPUJNK-UHFFFAOYSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
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-[[3-[(2,6-dimethylphenyl)methyl]-2-methyloxolan-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-[(2,6-dimethylphenyl)methyl]-2-methyloxolan-3-yl]methyl]cyclopropanamine (CID 114534899) is N-[[3-[(2,6-dimethylphenyl)methyl]-2-methyloxolan-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-[(2,6-dimethylphenyl)methyl]-2-methyloxolan-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-[(2,6-dimethylphenyl)methyl]-2-methyloxolan-3-yl]methyl]cyclopropanamine is Cc1cccc(C)c1CC1(CNC2CC2)CCOC1C.
What is the InChIKey of N-[[3-[(2,6-dimethylphenyl)methyl]-2-methyloxolan-3-yl]methyl]cyclopropanamine?
The InChIKey is KMRHLGPEJPUJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-13-5-4-6-14(2)17(13)11-18(9-10-20-15(18)3)12-19-16-7-8-16/h4-6,15-16,19H,7-12H2,1-3H3.
What are the key properties of N-[[3-[(2,6-dimethylphenyl)methyl]-2-methyloxolan-3-yl]methyl]cyclopropanamine?
N-[[3-[(2,6-dimethylphenyl)methyl]-2-methyloxolan-3-yl]methyl]cyclopropanamine has a molecular weight of 273.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2,6-dimethylphenyl)methyl]-2-methyloxolan-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 114534899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).