4-[2,2-dimethyl-3-(4-methylphenyl)propyl]aniline

C18H23N — CID 170390648

IUPAC4-[2,2-dimethyl-3-(4-methylphenyl)propyl]aniline
SMILESCc1ccc(CC(C)(C)Cc2ccc(N)cc2)cc1
InChIInChI=1S/C18H23N/c1-14-4-6-15(7-5-14)12-18(2,3)13-16-8-10-17(19)11-9-16/h4-11H,12-13,19H2,1-3H3
InChIKeyCBLXLMWDGREQSP-UHFFFAOYSA-N
MW253.39 g/mol
LogP4.39
Rot. Bonds4

About 4-[2,2-dimethyl-3-(4-methylphenyl)propyl]aniline

4-[2,2-dimethyl-3-(4-methylphenyl)propyl]aniline (PubChem CID 170390648) has the molecular formula C18H23N and a molecular weight of 253.39 g/mol. Its IUPAC name is 4-[2,2-dimethyl-3-(4-methylphenyl)propyl]aniline.

Molecular Properties

Compound Name4-[2,2-dimethyl-3-(4-methylphenyl)propyl]aniline
PubChem CID170390648
Molecular FormulaC18H23N
Molecular Weight253.39 g/mol
Exact Mass253.18
IUPAC Name4-[2,2-dimethyl-3-(4-methylphenyl)propyl]aniline
SMILESCc1ccc(CC(C)(C)Cc2ccc(N)cc2)cc1
InChIInChI=1S/C18H23N/c1-14-4-6-15(7-5-14)12-18(2,3)13-16-8-10-17(19)11-9-16/h4-11H,12-13,19H2,1-3H3
InChIKeyCBLXLMWDGREQSP-UHFFFAOYSA-N
XLogP4.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethyl-3-(4-methylphenyl)propyl]aniline?
The IUPAC name of 4-[2,2-dimethyl-3-(4-methylphenyl)propyl]aniline (CID 170390648) is 4-[2,2-dimethyl-3-(4-methylphenyl)propyl]aniline.
What is the SMILES notation for 4-[2,2-dimethyl-3-(4-methylphenyl)propyl]aniline?
The canonical SMILES for 4-[2,2-dimethyl-3-(4-methylphenyl)propyl]aniline is Cc1ccc(CC(C)(C)Cc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[2,2-dimethyl-3-(4-methylphenyl)propyl]aniline?
The InChIKey is CBLXLMWDGREQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N/c1-14-4-6-15(7-5-14)12-18(2,3)13-16-8-10-17(19)11-9-16/h4-11H,12-13,19H2,1-3H3.
What are the key properties of 4-[2,2-dimethyl-3-(4-methylphenyl)propyl]aniline?
4-[2,2-dimethyl-3-(4-methylphenyl)propyl]aniline has a molecular weight of 253.39 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethyl-3-(4-methylphenyl)propyl]aniline is sourced from PubChem (CID 170390648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).