(1S,2R)-2,6-dimethyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine

C20H22N4 — CID 99819689

IUPAC(1S,2R)-2,6-dimethyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine
SMILESCc1ccc2c(c1)[C@@H](NCc1nncn1-c1ccccc1)[C@H](C)C2
InChIInChI=1S/C20H22N4/c1-14-8-9-16-11-15(2)20(18(16)10-14)21-12-19-23-22-13-24(19)17-6-4-3-5-7-17/h3-10,13,15,20-21H,11-12H2,1-2H3/t15-,20+/m1/s1
InChIKeyIHKSGJPQRANFQY-QRWLVFNGSA-N
MW318.42 g/mol
LogP3.60
Rot. Bonds4

About (1S,2R)-2,6-dimethyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine

(1S,2R)-2,6-dimethyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine (PubChem CID 99819689) has the molecular formula C20H22N4 and a molecular weight of 318.42 g/mol. Its IUPAC name is (1S,2R)-2,6-dimethyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name(1S,2R)-2,6-dimethyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine
PubChem CID99819689
Molecular FormulaC20H22N4
Molecular Weight318.42 g/mol
Exact Mass318.18
IUPAC Name(1S,2R)-2,6-dimethyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine
SMILESCc1ccc2c(c1)[C@@H](NCc1nncn1-c1ccccc1)[C@H](C)C2
InChIInChI=1S/C20H22N4/c1-14-8-9-16-11-15(2)20(18(16)10-14)21-12-19-23-22-13-24(19)17-6-4-3-5-7-17/h3-10,13,15,20-21H,11-12H2,1-2H3/t15-,20+/m1/s1
InChIKeyIHKSGJPQRANFQY-QRWLVFNGSA-N
XLogP3.60
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2,6-dimethyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of (1S,2R)-2,6-dimethyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine (CID 99819689) is (1S,2R)-2,6-dimethyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for (1S,2R)-2,6-dimethyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for (1S,2R)-2,6-dimethyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine is Cc1ccc2c(c1)[C@@H](NCc1nncn1-c1ccccc1)[C@H](C)C2.
What is the InChIKey of (1S,2R)-2,6-dimethyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine?
The InChIKey is IHKSGJPQRANFQY-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H22N4/c1-14-8-9-16-11-15(2)20(18(16)10-14)21-12-19-23-22-13-24(19)17-6-4-3-5-7-17/h3-10,13,15,20-21H,11-12H2,1-2H3/t15-,20+/m1/s1.
What are the key properties of (1S,2R)-2,6-dimethyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine?
(1S,2R)-2,6-dimethyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine has a molecular weight of 318.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2,6-dimethyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 99819689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).