N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-propan-2-ylaniline

C18H20ClNO — CID 66392968

IUPACN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-propan-2-ylaniline
SMILESCC(C)c1cccc(NCC2Cc3cc(Cl)ccc3O2)c1
InChIInChI=1S/C18H20ClNO/c1-12(2)13-4-3-5-16(9-13)20-11-17-10-14-8-15(19)6-7-18(14)21-17/h3-9,12,17,20H,10-11H2,1-2H3
InChIKeyWHNBRMVUUHMCHS-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.88
Rot. Bonds4

About N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-propan-2-ylaniline

N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-propan-2-ylaniline (PubChem CID 66392968) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-propan-2-ylaniline.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-propan-2-ylaniline
PubChem CID66392968
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC NameN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-propan-2-ylaniline
SMILESCC(C)c1cccc(NCC2Cc3cc(Cl)ccc3O2)c1
InChIInChI=1S/C18H20ClNO/c1-12(2)13-4-3-5-16(9-13)20-11-17-10-14-8-15(19)6-7-18(14)21-17/h3-9,12,17,20H,10-11H2,1-2H3
InChIKeyWHNBRMVUUHMCHS-UHFFFAOYSA-N
XLogP4.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3,4-dimethylaniline
CID 66391403
(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81370641
(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine
CID 66392619
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-methylsulfanylaniline
CID 66391204
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-fluoroaniline
CID 66392577
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylaniline
CID 66393539
4-chloro-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-iodoaniline
CID 107635356
3,4-dichloro-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]aniline
CID 66362870
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 113466476
2-bromo-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-methylaniline
CID 82756944
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid
CID 66361597
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclohexylethanamine
CID 66391635

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-propan-2-ylaniline?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-propan-2-ylaniline (CID 66392968) is N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-propan-2-ylaniline.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-propan-2-ylaniline?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-propan-2-ylaniline is CC(C)c1cccc(NCC2Cc3cc(Cl)ccc3O2)c1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-propan-2-ylaniline?
The InChIKey is WHNBRMVUUHMCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-12(2)13-4-3-5-16(9-13)20-11-17-10-14-8-15(19)6-7-18(14)21-17/h3-9,12,17,20H,10-11H2,1-2H3.
What are the key properties of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-propan-2-ylaniline?
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-propan-2-ylaniline has a molecular weight of 301.82 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-3-propan-2-ylaniline is sourced from PubChem (CID 66392968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).