N-(1-phenylbutyl)-3,4-dihydro-1H-isochromen-4-amine

C19H23NO — CID 107149078

IUPACN-(1-phenylbutyl)-3,4-dihydro-1H-isochromen-4-amine
SMILESCCCC(NC1COCc2ccccc21)c1ccccc1
InChIInChI=1S/C19H23NO/c1-2-8-18(15-9-4-3-5-10-15)20-19-14-21-13-16-11-6-7-12-17(16)19/h3-7,9-12,18-20H,2,8,13-14H2,1H3
InChIKeyNZFAARQGORTZDS-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.39
Rot. Bonds5

About N-(1-phenylbutyl)-3,4-dihydro-1H-isochromen-4-amine

N-(1-phenylbutyl)-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 107149078) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is N-(1-phenylbutyl)-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound NameN-(1-phenylbutyl)-3,4-dihydro-1H-isochromen-4-amine
PubChem CID107149078
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC NameN-(1-phenylbutyl)-3,4-dihydro-1H-isochromen-4-amine
SMILESCCCC(NC1COCc2ccccc21)c1ccccc1
InChIInChI=1S/C19H23NO/c1-2-8-18(15-9-4-3-5-10-15)20-19-14-21-13-16-11-6-7-12-17(16)19/h3-7,9-12,18-20H,2,8,13-14H2,1H3
InChIKeyNZFAARQGORTZDS-UHFFFAOYSA-N
XLogP4.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dihydro-1H-isochromen-4-ylamino)propan-1-ol
CID 107148964
N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149520
N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107148988
N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149523
N-(2-ethylhexyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148861
N-[1-(5-methylfuran-2-yl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149018
N-[(1S)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149518
1-(3,4-dihydro-1H-isochromen-4-ylamino)-3-ethylpentan-2-ol
CID 106284691
N-(1-phenylbutyl)-3-propan-2-ylcyclobutan-1-amine
CID 103561357
N-[2-(3-methylbutoxy)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149303
N-(2-propoxyphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149009
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-(1-phenylbutyl)-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of N-(1-phenylbutyl)-3,4-dihydro-1H-isochromen-4-amine (CID 107149078) is N-(1-phenylbutyl)-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for N-(1-phenylbutyl)-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for N-(1-phenylbutyl)-3,4-dihydro-1H-isochromen-4-amine is CCCC(NC1COCc2ccccc21)c1ccccc1.
What is the InChIKey of N-(1-phenylbutyl)-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is NZFAARQGORTZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c1-2-8-18(15-9-4-3-5-10-15)20-19-14-21-13-16-11-6-7-12-17(16)19/h3-7,9-12,18-20H,2,8,13-14H2,1H3.
What are the key properties of N-(1-phenylbutyl)-3,4-dihydro-1H-isochromen-4-amine?
N-(1-phenylbutyl)-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 281.40 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylbutyl)-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 107149078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).