N-[1-cyclobutyl-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]propan-1-amine

C18H27NO — CID 64986759

IUPACN-[1-cyclobutyl-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1OCCc2ccccc21)C1CCC1
InChIInChI=1S/C18H27NO/c1-2-11-19-17(15-7-5-8-15)13-18-16-9-4-3-6-14(16)10-12-20-18/h3-4,6,9,15,17-19H,2,5,7-8,10-13H2,1H3
InChIKeyVXPPNSKMICPIOL-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.86
Rot. Bonds6

About N-[1-cyclobutyl-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]propan-1-amine

N-[1-cyclobutyl-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]propan-1-amine (PubChem CID 64986759) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is N-[1-cyclobutyl-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-cyclobutyl-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]propan-1-amine
PubChem CID64986759
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC NameN-[1-cyclobutyl-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]propan-1-amine
SMILESCCCNC(CC1OCCc2ccccc21)C1CCC1
InChIInChI=1S/C18H27NO/c1-2-11-19-17(15-7-5-8-15)13-18-16-9-4-3-6-14(16)10-12-20-18/h3-4,6,9,15,17-19H,2,5,7-8,10-13H2,1H3
InChIKeyVXPPNSKMICPIOL-UHFFFAOYSA-N
XLogP3.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-cycloheptyl-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]hydrazine
CID 114984729
2-(3,4-dihydro-1H-isochromen-1-yl)-N-ethyl-1-(thiolan-3-yl)ethanamine
CID 114984444
2-cyclopentyl-3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 115926238
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine
CID 114983786
3-cyclopropyl-1-(3,4-dihydro-1H-isochromen-1-yl)butan-2-ol
CID 115809715
4-(3,4-dihydro-1H-isochromen-1-yl)-2-methyl-N-propylbutan-1-amine
CID 64664343
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 14141276
N-[cyclopentyl(3,4-dihydro-1H-isochromen-1-yl)methyl]ethanamine
CID 105080766
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylhexan-2-amine
CID 114983674
N-[1-(3,4-dihydro-1H-isochromen-1-yl)propan-2-yl]-2-methylpropan-2-amine
CID 14141282
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)pentan-2-one
CID 79428811
[1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylpentan-2-yl]hydrazine
CID 114984660

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclobutyl-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-cyclobutyl-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]propan-1-amine (CID 64986759) is N-[1-cyclobutyl-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-cyclobutyl-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-cyclobutyl-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]propan-1-amine is CCCNC(CC1OCCc2ccccc21)C1CCC1.
What is the InChIKey of N-[1-cyclobutyl-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]propan-1-amine?
The InChIKey is VXPPNSKMICPIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-2-11-19-17(15-7-5-8-15)13-18-16-9-4-3-6-14(16)10-12-20-18/h3-4,6,9,15,17-19H,2,5,7-8,10-13H2,1H3.
What are the key properties of N-[1-cyclobutyl-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]propan-1-amine?
N-[1-cyclobutyl-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]propan-1-amine has a molecular weight of 273.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclobutyl-2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]propan-1-amine is sourced from PubChem (CID 64986759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).