4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxybenzonitrile

C17H15BrN2O — CID 146294647

IUPAC4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxybenzonitrile
SMILESCOc1cc(N[C@H]2CCc3c(Br)cccc32)ccc1C#N
InChIInChI=1S/C17H15BrN2O/c1-21-17-9-12(6-5-11(17)10-19)20-16-8-7-13-14(16)3-2-4-15(13)18/h2-6,9,16,20H,7-8H2,1H3/t16-/m0/s1
InChIKeyZAHNNWCTTLEVJE-INIZCTEOSA-N
MW343.22 g/mol
LogP4.43
Rot. Bonds3

About 4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxybenzonitrile

4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxybenzonitrile (PubChem CID 146294647) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxybenzonitrile
PubChem CID146294647
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxybenzonitrile
SMILESCOc1cc(N[C@H]2CCc3c(Br)cccc32)ccc1C#N
InChIInChI=1S/C17H15BrN2O/c1-21-17-9-12(6-5-11(17)10-19)20-16-8-7-13-14(16)3-2-4-15(13)18/h2-6,9,16,20H,7-8H2,1H3/t16-/m0/s1
InChIKeyZAHNNWCTTLEVJE-INIZCTEOSA-N
XLogP4.43
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-(2-methoxyphenyl)-2,3-dihydro-1H-inden-1-amine
CID 103930811
3-[(4-methoxy-2,3-dihydro-1H-inden-1-yl)amino]pyrazine-2-carbonitrile
CID 133361670
N-(4-bromo-2,3-dihydro-1H-inden-1-yl)-5-methylpyridin-3-amine
CID 103932343
4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 119123661
4-methoxy-N-(4-nitrophenyl)-2,3-dihydro-1H-inden-1-amine
CID 133361598
3-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-N-methylbenzamide
CID 103846407
4-bromo-N-[4-[(dimethylamino)methyl]phenyl]-2,3-dihydro-1H-inden-1-amine
CID 103931051
2-bromo-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzonitrile
CID 107276271
4-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-2-chlorobenzamide
CID 103846432
N-(3-bromo-4-fluorophenyl)-4-fluoro-2,3-dihydro-1H-inden-1-amine
CID 104776130
4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 119123653
1-(4-bromo-3-fluoroanilino)-2,3-dihydro-1H-inden-4-ol
CID 65435898

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxybenzonitrile?
The IUPAC name of 4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxybenzonitrile (CID 146294647) is 4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxybenzonitrile is COc1cc(N[C@H]2CCc3c(Br)cccc32)ccc1C#N.
What is the InChIKey of 4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxybenzonitrile?
The InChIKey is ZAHNNWCTTLEVJE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H15BrN2O/c1-21-17-9-12(6-5-11(17)10-19)20-16-8-7-13-14(16)3-2-4-15(13)18/h2-6,9,16,20H,7-8H2,1H3/t16-/m0/s1.
What are the key properties of 4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxybenzonitrile?
4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxybenzonitrile has a molecular weight of 343.22 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxybenzonitrile is sourced from PubChem (CID 146294647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).