4-[1-[4-amino-3,5-di(propan-2-yl)phenyl]propyl]-2,6-di(propan-2-yl)aniline

C27H42N2 — CID 70421287

IUPAC4-[1-[4-amino-3,5-di(propan-2-yl)phenyl]propyl]-2,6-di(propan-2-yl)aniline
SMILESCCC(c1cc(C(C)C)c(N)c(C(C)C)c1)c1cc(C(C)C)c(N)c(C(C)C)c1
InChIInChI=1S/C27H42N2/c1-10-21(19-11-22(15(2)3)26(28)23(12-19)16(4)5)20-13-24(17(6)7)27(29)25(14-20)18(8)9/h11-18,21H,10,28-29H2,1-9H3
InChIKeyAHULZUFAXCILGD-UHFFFAOYSA-N
MW394.65 g/mol
LogP7.89
Rot. Bonds7

About 4-[1-[4-amino-3,5-di(propan-2-yl)phenyl]propyl]-2,6-di(propan-2-yl)aniline

4-[1-[4-amino-3,5-di(propan-2-yl)phenyl]propyl]-2,6-di(propan-2-yl)aniline (PubChem CID 70421287) has the molecular formula C27H42N2 and a molecular weight of 394.65 g/mol. Its IUPAC name is 4-[1-[4-amino-3,5-di(propan-2-yl)phenyl]propyl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound Name4-[1-[4-amino-3,5-di(propan-2-yl)phenyl]propyl]-2,6-di(propan-2-yl)aniline
PubChem CID70421287
Molecular FormulaC27H42N2
Molecular Weight394.65 g/mol
Exact Mass394.33
IUPAC Name4-[1-[4-amino-3,5-di(propan-2-yl)phenyl]propyl]-2,6-di(propan-2-yl)aniline
SMILESCCC(c1cc(C(C)C)c(N)c(C(C)C)c1)c1cc(C(C)C)c(N)c(C(C)C)c1
InChIInChI=1S/C27H42N2/c1-10-21(19-11-22(15(2)3)26(28)23(12-19)16(4)5)20-13-24(17(6)7)27(29)25(14-20)18(8)9/h11-18,21H,10,28-29H2,1-9H3
InChIKeyAHULZUFAXCILGD-UHFFFAOYSA-N
XLogP7.89
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.65
LogP ≤ 57.89
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-[1-[4-amino-3,5-di(propan-2-yl)phenyl]propyl]-2,6-di(propan-2-yl)aniline?
The IUPAC name of 4-[1-[4-amino-3,5-di(propan-2-yl)phenyl]propyl]-2,6-di(propan-2-yl)aniline (CID 70421287) is 4-[1-[4-amino-3,5-di(propan-2-yl)phenyl]propyl]-2,6-di(propan-2-yl)aniline.
What is the SMILES notation for 4-[1-[4-amino-3,5-di(propan-2-yl)phenyl]propyl]-2,6-di(propan-2-yl)aniline?
The canonical SMILES for 4-[1-[4-amino-3,5-di(propan-2-yl)phenyl]propyl]-2,6-di(propan-2-yl)aniline is CCC(c1cc(C(C)C)c(N)c(C(C)C)c1)c1cc(C(C)C)c(N)c(C(C)C)c1.
What is the InChIKey of 4-[1-[4-amino-3,5-di(propan-2-yl)phenyl]propyl]-2,6-di(propan-2-yl)aniline?
The InChIKey is AHULZUFAXCILGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2/c1-10-21(19-11-22(15(2)3)26(28)23(12-19)16(4)5)20-13-24(17(6)7)27(29)25(14-20)18(8)9/h11-18,21H,10,28-29H2,1-9H3.
What are the key properties of 4-[1-[4-amino-3,5-di(propan-2-yl)phenyl]propyl]-2,6-di(propan-2-yl)aniline?
4-[1-[4-amino-3,5-di(propan-2-yl)phenyl]propyl]-2,6-di(propan-2-yl)aniline has a molecular weight of 394.65 g/mol, XLogP of 7.89, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-amino-3,5-di(propan-2-yl)phenyl]propyl]-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 70421287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).