3-N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-4-methylbenzene-1,3-diamine

C18H22N2 — CID 141160011

IUPAC3-N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1Nc1ccc2c(c1)CC(C)(C)C2
InChIInChI=1S/C18H22N2/c1-12-4-6-15(19)9-17(12)20-16-7-5-13-10-18(2,3)11-14(13)8-16/h4-9,20H,10-11,19H2,1-3H3
InChIKeyNSJXNESTGVUSPC-UHFFFAOYSA-N
MW266.39 g/mol
LogP4.45
Rot. Bonds2

About 3-N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-4-methylbenzene-1,3-diamine

3-N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-4-methylbenzene-1,3-diamine (PubChem CID 141160011) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 3-N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-4-methylbenzene-1,3-diamine
PubChem CID141160011
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name3-N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1Nc1ccc2c(c1)CC(C)(C)C2
InChIInChI=1S/C18H22N2/c1-12-4-6-15(19)9-17(12)20-16-7-5-13-10-18(2,3)11-14(13)8-16/h4-9,20H,10-11,19H2,1-3H3
InChIKeyNSJXNESTGVUSPC-UHFFFAOYSA-N
XLogP4.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-4-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-4-methylbenzene-1,3-diamine (CID 141160011) is 3-N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-4-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-4-methylbenzene-1,3-diamine is Cc1ccc(N)cc1Nc1ccc2c(c1)CC(C)(C)C2.
What is the InChIKey of 3-N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-4-methylbenzene-1,3-diamine?
The InChIKey is NSJXNESTGVUSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2/c1-12-4-6-15(19)9-17(12)20-16-7-5-13-10-18(2,3)11-14(13)8-16/h4-9,20H,10-11,19H2,1-3H3.
What are the key properties of 3-N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-4-methylbenzene-1,3-diamine?
3-N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-4-methylbenzene-1,3-diamine has a molecular weight of 266.39 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,2-dimethyl-1,3-dihydroinden-5-yl)-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 141160011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).