2,4-dimethyl-N-[4-[4-(2-methylheptan-2-yl)phenyl]phenyl]-N-(3-methylnonan-3-yl)aniline

C38H55N — CID 71192428

IUPAC2,4-dimethyl-N-[4-[4-(2-methylheptan-2-yl)phenyl]phenyl]-N-(3-methylnonan-3-yl)aniline
SMILESCCCCCCC(C)(CC)N(c1ccc(-c2ccc(C(C)(C)CCCCC)cc2)cc1)c1ccc(C)cc1C
InChIInChI=1S/C38H55N/c1-9-12-14-16-28-38(8,11-3)39(36-26-17-30(4)29-31(36)5)35-24-20-33(21-25-35)32-18-22-34(23-19-32)37(6,7)27-15-13-10-2/h17-26,29H,9-16,27-28H2,1-8H3
InChIKeyILELLKFAQJOUOB-UHFFFAOYSA-N
MW525.87 g/mol
LogP12.11
Rot. Bonds15

About 2,4-dimethyl-N-[4-[4-(2-methylheptan-2-yl)phenyl]phenyl]-N-(3-methylnonan-3-yl)aniline

2,4-dimethyl-N-[4-[4-(2-methylheptan-2-yl)phenyl]phenyl]-N-(3-methylnonan-3-yl)aniline (PubChem CID 71192428) has the molecular formula C38H55N and a molecular weight of 525.87 g/mol. Its IUPAC name is 2,4-dimethyl-N-[4-[4-(2-methylheptan-2-yl)phenyl]phenyl]-N-(3-methylnonan-3-yl)aniline.

Molecular Properties

Compound Name2,4-dimethyl-N-[4-[4-(2-methylheptan-2-yl)phenyl]phenyl]-N-(3-methylnonan-3-yl)aniline
PubChem CID71192428
Molecular FormulaC38H55N
Molecular Weight525.87 g/mol
Exact Mass525.43
IUPAC Name2,4-dimethyl-N-[4-[4-(2-methylheptan-2-yl)phenyl]phenyl]-N-(3-methylnonan-3-yl)aniline
SMILESCCCCCCC(C)(CC)N(c1ccc(-c2ccc(C(C)(C)CCCCC)cc2)cc1)c1ccc(C)cc1C
InChIInChI=1S/C38H55N/c1-9-12-14-16-28-38(8,11-3)39(36-26-17-30(4)29-31(36)5)35-24-20-33(21-25-35)32-18-22-34(23-19-32)37(6,7)27-15-13-10-2/h17-26,29H,9-16,27-28H2,1-8H3
InChIKeyILELLKFAQJOUOB-UHFFFAOYSA-N
XLogP12.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.87
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[4-[4-(2-methylheptan-2-yl)phenyl]phenyl]-N-(3-methylnonan-3-yl)aniline?
The IUPAC name of 2,4-dimethyl-N-[4-[4-(2-methylheptan-2-yl)phenyl]phenyl]-N-(3-methylnonan-3-yl)aniline (CID 71192428) is 2,4-dimethyl-N-[4-[4-(2-methylheptan-2-yl)phenyl]phenyl]-N-(3-methylnonan-3-yl)aniline.
What is the SMILES notation for 2,4-dimethyl-N-[4-[4-(2-methylheptan-2-yl)phenyl]phenyl]-N-(3-methylnonan-3-yl)aniline?
The canonical SMILES for 2,4-dimethyl-N-[4-[4-(2-methylheptan-2-yl)phenyl]phenyl]-N-(3-methylnonan-3-yl)aniline is CCCCCCC(C)(CC)N(c1ccc(-c2ccc(C(C)(C)CCCCC)cc2)cc1)c1ccc(C)cc1C.
What is the InChIKey of 2,4-dimethyl-N-[4-[4-(2-methylheptan-2-yl)phenyl]phenyl]-N-(3-methylnonan-3-yl)aniline?
The InChIKey is ILELLKFAQJOUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N/c1-9-12-14-16-28-38(8,11-3)39(36-26-17-30(4)29-31(36)5)35-24-20-33(21-25-35)32-18-22-34(23-19-32)37(6,7)27-15-13-10-2/h17-26,29H,9-16,27-28H2,1-8H3.
What are the key properties of 2,4-dimethyl-N-[4-[4-(2-methylheptan-2-yl)phenyl]phenyl]-N-(3-methylnonan-3-yl)aniline?
2,4-dimethyl-N-[4-[4-(2-methylheptan-2-yl)phenyl]phenyl]-N-(3-methylnonan-3-yl)aniline has a molecular weight of 525.87 g/mol, XLogP of 12.11, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[4-[4-(2-methylheptan-2-yl)phenyl]phenyl]-N-(3-methylnonan-3-yl)aniline is sourced from PubChem (CID 71192428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).