4-chloro-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline

C18H18ClNO — CID 43766524

IUPAC4-chloro-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline
SMILESCc1cc(Cl)ccc1NC(C)c1oc2ccccc2c1C
InChIInChI=1S/C18H18ClNO/c1-11-10-14(19)8-9-16(11)20-13(3)18-12(2)15-6-4-5-7-17(15)21-18/h4-10,13,20H,1-3H3
InChIKeyBMANBJUAYMMRML-UHFFFAOYSA-N
MW299.80 g/mol
LogP5.88
Rot. Bonds3

About 4-chloro-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline

4-chloro-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline (PubChem CID 43766524) has the molecular formula C18H18ClNO and a molecular weight of 299.80 g/mol. Its IUPAC name is 4-chloro-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-chloro-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline
PubChem CID43766524
Molecular FormulaC18H18ClNO
Molecular Weight299.80 g/mol
Exact Mass299.11
IUPAC Name4-chloro-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline
SMILESCc1cc(Cl)ccc1NC(C)c1oc2ccccc2c1C
InChIInChI=1S/C18H18ClNO/c1-11-10-14(19)8-9-16(11)20-13(3)18-12(2)15-6-4-5-7-17(15)21-18/h4-10,13,20H,1-3H3
InChIKeyBMANBJUAYMMRML-UHFFFAOYSA-N
XLogP5.88
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.80
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline
CID 43762035
3-bromo-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline
CID 107629648
4-chloro-2-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43766577
4-chloro-2-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]aniline
CID 43101529
4-fluoro-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline
CID 43762928
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]methanesulfonamide
CID 47062264
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]propan-1-amine
CID 43754997
4-chloro-2-methyl-N-(1-thiophen-2-ylethyl)aniline
CID 43093280
3,5-dimethyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1H-pyrazol-4-amine
CID 43777165
(3-chloro-4-fluorophenyl)-(3-methyl-1-benzofuran-2-yl)methanamine
CID 43149692
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfonyl-2-nitroaniline
CID 133393585
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-1-(5-methylfuran-2-yl)ethanamine
CID 43781331

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline?
The IUPAC name of 4-chloro-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline (CID 43766524) is 4-chloro-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline.
What is the SMILES notation for 4-chloro-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline?
The canonical SMILES for 4-chloro-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline is Cc1cc(Cl)ccc1NC(C)c1oc2ccccc2c1C.
What is the InChIKey of 4-chloro-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline?
The InChIKey is BMANBJUAYMMRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO/c1-11-10-14(19)8-9-16(11)20-13(3)18-12(2)15-6-4-5-7-17(15)21-18/h4-10,13,20H,1-3H3.
What are the key properties of 4-chloro-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline?
4-chloro-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline has a molecular weight of 299.80 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]aniline is sourced from PubChem (CID 43766524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).