4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylaniline

C19H26N2 — CID 59136509

IUPAC4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylaniline
SMILESCCC(CC)(c1ccc(N)c(C)c1)c1ccc(N)c(C)c1
InChIInChI=1S/C19H26N2/c1-5-19(6-2,15-7-9-17(20)13(3)11-15)16-8-10-18(21)14(4)12-16/h7-12H,5-6,20-21H2,1-4H3
InChIKeyVIFHHCWFCOEORZ-UHFFFAOYSA-N
MW282.43 g/mol
LogP4.57
Rot. Bonds4

About 4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylaniline

4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylaniline (PubChem CID 59136509) has the molecular formula C19H26N2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylaniline.

Molecular Properties

Compound Name4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylaniline
PubChem CID59136509
Molecular FormulaC19H26N2
Molecular Weight282.43 g/mol
Exact Mass282.21
IUPAC Name4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylaniline
SMILESCCC(CC)(c1ccc(N)c(C)c1)c1ccc(N)c(C)c1
InChIInChI=1S/C19H26N2/c1-5-19(6-2,15-7-9-17(20)13(3)11-15)16-8-10-18(21)14(4)12-16/h7-12H,5-6,20-21H2,1-4H3
InChIKeyVIFHHCWFCOEORZ-UHFFFAOYSA-N
XLogP4.57
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylaniline?
The IUPAC name of 4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylaniline (CID 59136509) is 4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylaniline.
What is the SMILES notation for 4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylaniline?
The canonical SMILES for 4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylaniline is CCC(CC)(c1ccc(N)c(C)c1)c1ccc(N)c(C)c1.
What is the InChIKey of 4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylaniline?
The InChIKey is VIFHHCWFCOEORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2/c1-5-19(6-2,15-7-9-17(20)13(3)11-15)16-8-10-18(21)14(4)12-16/h7-12H,5-6,20-21H2,1-4H3.
What are the key properties of 4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylaniline?
4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylaniline has a molecular weight of 282.43 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylaniline is sourced from PubChem (CID 59136509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).