5-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylaniline

C18H20BrNO — CID 43787901

IUPAC5-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylaniline
SMILESCCC(Nc1cc(Br)ccc1C)c1ccc2c(c1)CCO2
InChIInChI=1S/C18H20BrNO/c1-3-16(20-17-11-15(19)6-4-12(17)2)13-5-7-18-14(10-13)8-9-21-18/h4-7,10-11,16,20H,3,8-9H2,1-2H3
InChIKeyDPKRWPAJUVUWNV-UHFFFAOYSA-N
MW346.27 g/mol
LogP5.26
Rot. Bonds4

About 5-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylaniline

5-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylaniline (PubChem CID 43787901) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is 5-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylaniline.

Molecular Properties

Compound Name5-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylaniline
PubChem CID43787901
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name5-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylaniline
SMILESCCC(Nc1cc(Br)ccc1C)c1ccc2c(c1)CCO2
InChIInChI=1S/C18H20BrNO/c1-3-16(20-17-11-15(19)6-4-12(17)2)13-5-7-18-14(10-13)8-9-21-18/h4-7,10-11,16,20H,3,8-9H2,1-2H3
InChIKeyDPKRWPAJUVUWNV-UHFFFAOYSA-N
XLogP5.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.27
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]aniline
CID 43762666
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-4-iodo-2-methylaniline
CID 43785264
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pentan-3-amine
CID 43756597
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-4-fluoro-2-iodoaniline
CID 79759306
1-(4-bromophenyl)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)propan-1-amine
CID 43804336
1-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-ethoxyethyl)propan-1-amine
CID 43778443
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-3-methylsulfanylbutan-1-amine
CID 115716082
1-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-pyrrolidin-1-ylethyl)propan-1-amine
CID 43768025
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylpropan-1-amine
CID 43756451
methyl 3-[1-(2,3-dihydro-1-benzofuran-5-yl)propylamino]propanoate
CID 43774755
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pent-4-yn-1-amine
CID 103786894
5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline
CID 43729592

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylaniline?
The IUPAC name of 5-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylaniline (CID 43787901) is 5-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylaniline.
What is the SMILES notation for 5-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylaniline?
The canonical SMILES for 5-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylaniline is CCC(Nc1cc(Br)ccc1C)c1ccc2c(c1)CCO2.
What is the InChIKey of 5-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylaniline?
The InChIKey is DPKRWPAJUVUWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-3-16(20-17-11-15(19)6-4-12(17)2)13-5-7-18-14(10-13)8-9-21-18/h4-7,10-11,16,20H,3,8-9H2,1-2H3.
What are the key properties of 5-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylaniline?
5-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylaniline has a molecular weight of 346.27 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]-2-methylaniline is sourced from PubChem (CID 43787901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).