2-[1-(4-bromophenyl)propyl]-3,4-dihydro-1H-isoquinolin-8-amine

C18H21BrN2 — CID 114522278

IUPAC2-[1-(4-bromophenyl)propyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCCC(c1ccc(Br)cc1)N1CCc2cccc(N)c2C1
InChIInChI=1S/C18H21BrN2/c1-2-18(14-6-8-15(19)9-7-14)21-11-10-13-4-3-5-17(20)16(13)12-21/h3-9,18H,2,10-12,20H2,1H3
InChIKeyRXXXKHCUNIWKJG-UHFFFAOYSA-N
MW345.28 g/mol
LogP4.54
Rot. Bonds3

About 2-[1-(4-bromophenyl)propyl]-3,4-dihydro-1H-isoquinolin-8-amine

2-[1-(4-bromophenyl)propyl]-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 114522278) has the molecular formula C18H21BrN2 and a molecular weight of 345.28 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)propyl]-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)propyl]-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID114522278
Molecular FormulaC18H21BrN2
Molecular Weight345.28 g/mol
Exact Mass344.09
IUPAC Name2-[1-(4-bromophenyl)propyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCCC(c1ccc(Br)cc1)N1CCc2cccc(N)c2C1
InChIInChI=1S/C18H21BrN2/c1-2-18(14-6-8-15(19)9-7-14)21-11-10-13-4-3-5-17(20)16(13)12-21/h3-9,18H,2,10-12,20H2,1H3
InChIKeyRXXXKHCUNIWKJG-UHFFFAOYSA-N
XLogP4.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-phenylbutan-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522370
2-(3-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522186
2-(1-phenylbutyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 61019106
2-[1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)propyl]phenol
CID 61019002
2-(4-phenylbutan-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522154
4-[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]phenol
CID 82966219
2-(2-methoxy-1-phenylethyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 103465020
2-(2-methylpentan-3-yl)-1,3-dihydroisoindol-4-amine
CID 61470514
2-[(4-propan-2-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522644
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 114524003
2-(3-methylbutan-2-yl)-1,3-dihydroisoindol-4-amine
CID 43370011
2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522034

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)propyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-[1-(4-bromophenyl)propyl]-3,4-dihydro-1H-isoquinolin-8-amine (CID 114522278) is 2-[1-(4-bromophenyl)propyl]-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-[1-(4-bromophenyl)propyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-[1-(4-bromophenyl)propyl]-3,4-dihydro-1H-isoquinolin-8-amine is CCC(c1ccc(Br)cc1)N1CCc2cccc(N)c2C1.
What is the InChIKey of 2-[1-(4-bromophenyl)propyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is RXXXKHCUNIWKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2/c1-2-18(14-6-8-15(19)9-7-14)21-11-10-13-4-3-5-17(20)16(13)12-21/h3-9,18H,2,10-12,20H2,1H3.
What are the key properties of 2-[1-(4-bromophenyl)propyl]-3,4-dihydro-1H-isoquinolin-8-amine?
2-[1-(4-bromophenyl)propyl]-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 345.28 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)propyl]-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 114522278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).