4-[[4-(dimethylamino)-3,5-di(propan-2-yl)phenyl]methyl]-N,N-dimethyl-2,6-di(propan-2-yl)aniline

C29H46N2 — CID 4576512

IUPAC4-[[4-(dimethylamino)-3,5-di(propan-2-yl)phenyl]methyl]-N,N-dimethyl-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cc(Cc2cc(C(C)C)c(N(C)C)c(C(C)C)c2)cc(C(C)C)c1N(C)C
InChIInChI=1S/C29H46N2/c1-18(2)24-14-22(15-25(19(3)4)28(24)30(9)10)13-23-16-26(20(5)6)29(31(11)12)27(17-23)21(7)8/h14-21H,13H2,1-12H3
InChIKeyZLLKEHZDBYULNW-UHFFFAOYSA-N
MW422.70 g/mol
LogP7.90
Rot. Bonds8

About 4-[[4-(dimethylamino)-3,5-di(propan-2-yl)phenyl]methyl]-N,N-dimethyl-2,6-di(propan-2-yl)aniline

4-[[4-(dimethylamino)-3,5-di(propan-2-yl)phenyl]methyl]-N,N-dimethyl-2,6-di(propan-2-yl)aniline (PubChem CID 4576512) has the molecular formula C29H46N2 and a molecular weight of 422.70 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)-3,5-di(propan-2-yl)phenyl]methyl]-N,N-dimethyl-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound Name4-[[4-(dimethylamino)-3,5-di(propan-2-yl)phenyl]methyl]-N,N-dimethyl-2,6-di(propan-2-yl)aniline
PubChem CID4576512
Molecular FormulaC29H46N2
Molecular Weight422.70 g/mol
Exact Mass422.37
IUPAC Name4-[[4-(dimethylamino)-3,5-di(propan-2-yl)phenyl]methyl]-N,N-dimethyl-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cc(Cc2cc(C(C)C)c(N(C)C)c(C(C)C)c2)cc(C(C)C)c1N(C)C
InChIInChI=1S/C29H46N2/c1-18(2)24-14-22(15-25(19(3)4)28(24)30(9)10)13-23-16-26(20(5)6)29(31(11)12)27(17-23)21(7)8/h14-21H,13H2,1-12H3
InChIKeyZLLKEHZDBYULNW-UHFFFAOYSA-N
XLogP7.90
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)-3,5-di(propan-2-yl)phenyl]methyl]-N,N-dimethyl-2,6-di(propan-2-yl)aniline?
The IUPAC name of 4-[[4-(dimethylamino)-3,5-di(propan-2-yl)phenyl]methyl]-N,N-dimethyl-2,6-di(propan-2-yl)aniline (CID 4576512) is 4-[[4-(dimethylamino)-3,5-di(propan-2-yl)phenyl]methyl]-N,N-dimethyl-2,6-di(propan-2-yl)aniline.
What is the SMILES notation for 4-[[4-(dimethylamino)-3,5-di(propan-2-yl)phenyl]methyl]-N,N-dimethyl-2,6-di(propan-2-yl)aniline?
The canonical SMILES for 4-[[4-(dimethylamino)-3,5-di(propan-2-yl)phenyl]methyl]-N,N-dimethyl-2,6-di(propan-2-yl)aniline is CC(C)c1cc(Cc2cc(C(C)C)c(N(C)C)c(C(C)C)c2)cc(C(C)C)c1N(C)C.
What is the InChIKey of 4-[[4-(dimethylamino)-3,5-di(propan-2-yl)phenyl]methyl]-N,N-dimethyl-2,6-di(propan-2-yl)aniline?
The InChIKey is ZLLKEHZDBYULNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2/c1-18(2)24-14-22(15-25(19(3)4)28(24)30(9)10)13-23-16-26(20(5)6)29(31(11)12)27(17-23)21(7)8/h14-21H,13H2,1-12H3.
What are the key properties of 4-[[4-(dimethylamino)-3,5-di(propan-2-yl)phenyl]methyl]-N,N-dimethyl-2,6-di(propan-2-yl)aniline?
4-[[4-(dimethylamino)-3,5-di(propan-2-yl)phenyl]methyl]-N,N-dimethyl-2,6-di(propan-2-yl)aniline has a molecular weight of 422.70 g/mol, XLogP of 7.90, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)-3,5-di(propan-2-yl)phenyl]methyl]-N,N-dimethyl-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 4576512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).