1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine

C18H21BrN2 — CID 62619055

IUPAC1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine
SMILESC1CN(CC2=CC=CC=C21)CCC(C3=CC=C(C=C3)Br)N
InChIInChI=1S/C18H21BrN2/c19-17-7-5-15(6-8-17)18(20)10-12-21-11-9-14-3-1-2-4-16(14)13-21/h1-8,18H,9-13,20H2
InChIKeyVFSCXRWHFPDSTH-UHFFFAOYSA-N
MW345.30 g/mol
LogP3.40
Rot. Bonds4

About 1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine

1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine (PubChem CID 62619055) has the molecular formula C18H21BrN2 and a molecular weight of 345.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine
PubChem CID62619055
Molecular FormulaC18H21BrN2
Molecular Weight345.30 g/mol
Exact Mass344.09
IUPAC Name1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine
SMILESC1CN(CC2=CC=CC=C21)CCC(C3=CC=C(C=C3)Br)N
InChIInChI=1S/C18H21BrN2/c19-17-7-5-15(6-8-17)18(20)10-12-21-11-9-14-3-1-2-4-16(14)13-21/h1-8,18H,9-13,20H2
InChIKeyVFSCXRWHFPDSTH-UHFFFAOYSA-N
XLogP3.40
TPSA29.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity314

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-Bromo-1,2,3,4-tetrahydroisoquinoline
CID 10729255
1-(2-(2-Bromophenyl)-1-phenylethyl)piperazine
CID 44414750
5-Bromo-1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline
CID 5067706
4-Bromo-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene
CID 9904403
1-[(4-Bromophenyl)(phenyl)methyl]piperazine
CID 3704699
7-Bromo-3-methyl-1,2,3,4-tetrahydroisoquinoline
CID 44405495
1-[(4-Bromophenyl)-phenylmethyl]-4-ethylpiperazine
CID 118119342
6-Bromo-1,2,3,4-tetrahydroisoquinoline
CID 15885183
N-(3-bromobenzyl)-1-(2-phenylethyl)-4-piperidinamine
CID 6456385
3-Trifluoromethyl-7-bromo-1,2,3,4-tetrahydroisoquinoline
CID 10401405
7-Bromo-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline
CID 10514405
(R)-7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquinoline
CID 10610273

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine?
The IUPAC name of 1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine (CID 62619055) is 1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine.
What is the SMILES notation for 1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine?
The canonical SMILES for 1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine is C1CN(CC2=CC=CC=C21)CCC(C3=CC=C(C=C3)Br)N.
What is the InChIKey of 1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine?
The InChIKey is VFSCXRWHFPDSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2/c19-17-7-5-15(6-8-17)18(20)10-12-21-11-9-14-3-1-2-4-16(14)13-21/h1-8,18H,9-13,20H2.
What are the key properties of 1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine?
1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine has a molecular weight of 345.30 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-amine is sourced from PubChem (CID 62619055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).