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

C16H25NO2 — CID 107149303

IUPACN-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isochromen-4-amine
SMILESCC(C)CCOCCNC1COCc2ccccc21
InChIInChI=1S/C16H25NO2/c1-13(2)7-9-18-10-8-17-16-12-19-11-14-5-3-4-6-15(14)16/h3-6,13,16-17H,7-12H2,1-2H3
InChIKeyDRDJAYDGUOEFPL-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.91
Rot. Bonds7

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

N-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 107149303) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is N-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound NameN-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isochromen-4-amine
PubChem CID107149303
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC NameN-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isochromen-4-amine
SMILESCC(C)CCOCCNC1COCc2ccccc21
InChIInChI=1S/C16H25NO2/c1-13(2)7-9-18-10-8-17-16-12-19-11-14-5-3-4-6-15(14)16/h3-6,13,16-17H,7-12H2,1-2H3
InChIKeyDRDJAYDGUOEFPL-UHFFFAOYSA-N
XLogP2.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxy-2-methylpropyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149306
N-(2-cyclopropylethyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149440
3-(3,4-dihydro-1H-isochromen-4-ylamino)propanamide
CID 107148972
N-[3-(4-methylpiperazin-1-yl)propyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107148871
2-(3,4-dihydro-1H-isochromen-4-ylamino)propan-1-ol
CID 107148964
N-[(1-methylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149291
4-(3,4-dihydro-1H-isochromen-4-ylamino)butanoic acid
CID 107149158
N-(2-ethylhexyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148861
1-(3,4-dihydro-1H-isochromen-4-ylamino)-3-ethylpentan-2-ol
CID 106284691
N-(2,2,3,3-tetrafluoropropyl)-3,4-dihydro-1H-isochromen-4-amine
CID 114169070
N-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107148772
N-[(1-ethylpiperidin-4-yl)methyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149292

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of N-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isochromen-4-amine (CID 107149303) is N-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for N-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for N-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isochromen-4-amine is CC(C)CCOCCNC1COCc2ccccc21.
What is the InChIKey of N-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is DRDJAYDGUOEFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-13(2)7-9-18-10-8-17-16-12-19-11-14-5-3-4-6-15(14)16/h3-6,13,16-17H,7-12H2,1-2H3.
What are the key properties of N-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isochromen-4-amine?
N-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 263.38 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 107149303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).