1-(3-bromo-4-methylphenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine

C18H20BrNO — CID 115864516

IUPAC1-(3-bromo-4-methylphenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
SMILESCc1ccc(C(N)CCc2ccc3c(c2)CCO3)cc1Br
InChIInChI=1S/C18H20BrNO/c1-12-2-5-14(11-16(12)19)17(20)6-3-13-4-7-18-15(10-13)8-9-21-18/h2,4-5,7,10-11,17H,3,6,8-9,20H2,1H3
InChIKeyBPXJSROMLVUVKV-UHFFFAOYSA-N
MW346.27 g/mol
LogP4.33
Rot. Bonds4

About 1-(3-bromo-4-methylphenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine

1-(3-bromo-4-methylphenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine (PubChem CID 115864516) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
PubChem CID115864516
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name1-(3-bromo-4-methylphenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
SMILESCc1ccc(C(N)CCc2ccc3c(c2)CCO3)cc1Br
InChIInChI=1S/C18H20BrNO/c1-12-2-5-14(11-16(12)19)17(20)6-3-13-4-7-18-15(10-13)8-9-21-18/h2,4-5,7,10-11,17H,3,6,8-9,20H2,1H3
InChIKeyBPXJSROMLVUVKV-UHFFFAOYSA-N
XLogP4.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dibromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 107975539
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3,4-dimethylphenyl)propan-1-ol
CID 65447174
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-fluorophenyl)propan-1-amine
CID 65447215
1-(4,5-dibromothiophen-2-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864469
1-(2-bromo-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864580
1-(2-bromo-5-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864584
1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-3-amine
CID 65446268
4-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylphenyl)butan-2-amine
CID 65446280
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3,5-dimethylphenyl)propan-1-ol
CID 65445470
1-(2,5-dichlorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864532
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methyl-3-pyridinyl)propan-1-amine
CID 105152090
1-(2-bromo-3-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864593

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine (CID 115864516) is 1-(3-bromo-4-methylphenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine is Cc1ccc(C(N)CCc2ccc3c(c2)CCO3)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine?
The InChIKey is BPXJSROMLVUVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-12-2-5-14(11-16(12)19)17(20)6-3-13-4-7-18-15(10-13)8-9-21-18/h2,4-5,7,10-11,17H,3,6,8-9,20H2,1H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine?
1-(3-bromo-4-methylphenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine has a molecular weight of 346.27 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine is sourced from PubChem (CID 115864516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).