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

C17H18BrNO — CID 107148988

IUPACN-[1-(3-bromophenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
SMILESCC(NC1COCc2ccccc21)c1cccc(Br)c1
InChIInChI=1S/C17H18BrNO/c1-12(13-6-4-7-15(18)9-13)19-17-11-20-10-14-5-2-3-8-16(14)17/h2-9,12,17,19H,10-11H2,1H3
InChIKeyNBOJGWOWHNVOOM-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.37
Rot. Bonds3

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

N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 107148988) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
PubChem CID107148988
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC NameN-[1-(3-bromophenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
SMILESCC(NC1COCc2ccccc21)c1cccc(Br)c1
InChIInChI=1S/C17H18BrNO/c1-12(13-6-4-7-15(18)9-13)19-17-11-20-10-14-5-2-3-8-16(14)17/h2-9,12,17,19H,10-11H2,1H3
InChIKeyNBOJGWOWHNVOOM-UHFFFAOYSA-N
XLogP4.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149520
N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149523
N-[(1S)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149518
N-[1-(3-bromophenyl)ethyl]-2,3,4,5-tetrahydro-1H-2-benzazepin-5-amine
CID 103981009
N-[1-(5-methylfuran-2-yl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149018
2-(3,4-dihydro-1H-isochromen-4-ylamino)propan-1-ol
CID 107148964
N-(3-bromophenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148809
N-[(1S)-1-(3-bromophenyl)ethyl]-4-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115418519
5-[[(1S)-1-(3-bromophenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 81382181
4-[[(1R)-1-(3-bromophenyl)ethyl]amino]oxolan-3-ol
CID 81381501
N-(1-phenylbutyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149078
N-[1-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 43768440

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine (CID 107148988) is N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine is CC(NC1COCc2ccccc21)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is NBOJGWOWHNVOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-12(13-6-4-7-15(18)9-13)19-17-11-20-10-14-5-2-3-8-16(14)17/h2-9,12,17,19H,10-11H2,1H3.
What are the key properties of N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine?
N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 332.24 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 107148988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).