N-[(1R)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine

C18H20ClNO — CID 106701301

IUPACN-[(1R)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine
SMILESC[C@@H](NC1c2ccccc2OC1(C)C)c1cccc(Cl)c1
InChIInChI=1S/C18H20ClNO/c1-12(13-7-6-8-14(19)11-13)20-17-15-9-4-5-10-16(15)21-18(17,2)3/h4-12,17,20H,1-3H3/t12-,17?/m1/s1
InChIKeyHDGIMKGHWDMZBJ-MTATWXBHSA-N
MW301.82 g/mol
LogP4.90
Rot. Bonds3

About N-[(1R)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine

N-[(1R)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine (PubChem CID 106701301) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is N-[(1R)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine.

Molecular Properties

Compound NameN-[(1R)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine
PubChem CID106701301
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC NameN-[(1R)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine
SMILESC[C@@H](NC1c2ccccc2OC1(C)C)c1cccc(Cl)c1
InChIInChI=1S/C18H20ClNO/c1-12(13-7-6-8-14(19)11-13)20-17-15-9-4-5-10-16(15)21-18(17,2)3/h4-12,17,20H,1-3H3/t12-,17?/m1/s1
InChIKeyHDGIMKGHWDMZBJ-MTATWXBHSA-N
XLogP4.90
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 ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700810
N-[1-(4-fluorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700773
(2R)-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-2-phenylethanol
CID 107862702
N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 81366354
2,2-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-3H-1-benzofuran-3-amine
CID 106701188
2,2-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-3H-1-benzofuran-3-amine
CID 106282446
N-(4-chlorophenyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106700731
2,2-dimethyl-N-(4-methylhexan-2-yl)-3H-1-benzofuran-3-amine
CID 106701222
N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4-dihydro-1H-isochromen-4-amine
CID 107149523
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]ethanamine
CID 43099530
4-chloro-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]benzonitrile
CID 106700898
methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-3-methylbutanoate
CID 106700921

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine?
The IUPAC name of N-[(1R)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine (CID 106701301) is N-[(1R)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine.
What is the SMILES notation for N-[(1R)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine?
The canonical SMILES for N-[(1R)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine is C[C@@H](NC1c2ccccc2OC1(C)C)c1cccc(Cl)c1.
What is the InChIKey of N-[(1R)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine?
The InChIKey is HDGIMKGHWDMZBJ-MTATWXBHSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-12(13-7-6-8-14(19)11-13)20-17-15-9-4-5-10-16(15)21-18(17,2)3/h4-12,17,20H,1-3H3/t12-,17?/m1/s1.
What are the key properties of N-[(1R)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine?
N-[(1R)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine has a molecular weight of 301.82 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-chlorophenyl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine is sourced from PubChem (CID 106701301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).