3-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylaniline

C18H20ClNO — CID 60722706

IUPAC3-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylaniline
SMILESCc1c(Cl)cccc1NCc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C18H20ClNO/c1-12-15(19)5-4-6-16(12)20-11-13-7-8-17-14(9-13)10-18(2,3)21-17/h4-9,20H,10-11H2,1-3H3
InChIKeyMJHPWKOUHCXHKX-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.97
Rot. Bonds3

About 3-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylaniline

3-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylaniline (PubChem CID 60722706) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is 3-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylaniline
PubChem CID60722706
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name3-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylaniline
SMILESCc1c(Cl)cccc1NCc1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C18H20ClNO/c1-12-15(19)5-4-6-16(12)20-11-13-7-8-17-14(9-13)10-18(2,3)21-17/h4-9,20H,10-11H2,1-3H3
InChIKeyMJHPWKOUHCXHKX-UHFFFAOYSA-N
XLogP4.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]pyridin-3-amine
CID 63271337
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline
CID 63270710
5-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline
CID 63423470
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methoxyaniline
CID 63271150
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbut-3-yn-2-amine
CID 63999911
2,5-dibromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]aniline
CID 63446452
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]hydroxylamine
CID 82684913
4-bromo-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-fluoroaniline
CID 63419332
3-[2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]phenoxy]propanamide
CID 119934680
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylbutan-2-amine
CID 55168156
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
CID 63270798
3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]-2-methylaniline
CID 63419437

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylaniline?
The IUPAC name of 3-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylaniline (CID 60722706) is 3-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylaniline.
What is the SMILES notation for 3-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylaniline?
The canonical SMILES for 3-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylaniline is Cc1c(Cl)cccc1NCc1ccc2c(c1)CC(C)(C)O2.
What is the InChIKey of 3-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylaniline?
The InChIKey is MJHPWKOUHCXHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-12-15(19)5-4-6-16(12)20-11-13-7-8-17-14(9-13)10-18(2,3)21-17/h4-9,20H,10-11H2,1-3H3.
What are the key properties of 3-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylaniline?
3-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylaniline has a molecular weight of 301.82 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-methylaniline is sourced from PubChem (CID 60722706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).