3-[4-butyl-3-[ethyl(pentyl)amino]phenyl]-N,4-dimethylaniline

C25H38N2 — CID 166655972

IUPAC3-[4-butyl-3-[ethyl(pentyl)amino]phenyl]-N,4-dimethylaniline
SMILESCCCCCN(CC)c1cc(-c2cc(NC)ccc2C)ccc1CCCC
InChIInChI=1S/C25H38N2/c1-6-9-11-17-27(8-3)25-18-22(15-14-21(25)12-10-7-2)24-19-23(26-5)16-13-20(24)4/h13-16,18-19,26H,6-12,17H2,1-5H3
InChIKeyHHHVSQALGMFWOK-UHFFFAOYSA-N
MW366.59 g/mol
LogP7.06
Rot. Bonds11

About 3-[4-butyl-3-[ethyl(pentyl)amino]phenyl]-N,4-dimethylaniline

3-[4-butyl-3-[ethyl(pentyl)amino]phenyl]-N,4-dimethylaniline (PubChem CID 166655972) has the molecular formula C25H38N2 and a molecular weight of 366.59 g/mol. Its IUPAC name is 3-[4-butyl-3-[ethyl(pentyl)amino]phenyl]-N,4-dimethylaniline.

Molecular Properties

Compound Name3-[4-butyl-3-[ethyl(pentyl)amino]phenyl]-N,4-dimethylaniline
PubChem CID166655972
Molecular FormulaC25H38N2
Molecular Weight366.59 g/mol
Exact Mass366.30
IUPAC Name3-[4-butyl-3-[ethyl(pentyl)amino]phenyl]-N,4-dimethylaniline
SMILESCCCCCN(CC)c1cc(-c2cc(NC)ccc2C)ccc1CCCC
InChIInChI=1S/C25H38N2/c1-6-9-11-17-27(8-3)25-18-22(15-14-21(25)12-10-7-2)24-19-23(26-5)16-13-20(24)4/h13-16,18-19,26H,6-12,17H2,1-5H3
InChIKeyHHHVSQALGMFWOK-UHFFFAOYSA-N
XLogP7.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[4-butyl-3-[ethyl(pentyl)amino]phenyl]-N,4-dimethylaniline?
The IUPAC name of 3-[4-butyl-3-[ethyl(pentyl)amino]phenyl]-N,4-dimethylaniline (CID 166655972) is 3-[4-butyl-3-[ethyl(pentyl)amino]phenyl]-N,4-dimethylaniline.
What is the SMILES notation for 3-[4-butyl-3-[ethyl(pentyl)amino]phenyl]-N,4-dimethylaniline?
The canonical SMILES for 3-[4-butyl-3-[ethyl(pentyl)amino]phenyl]-N,4-dimethylaniline is CCCCCN(CC)c1cc(-c2cc(NC)ccc2C)ccc1CCCC.
What is the InChIKey of 3-[4-butyl-3-[ethyl(pentyl)amino]phenyl]-N,4-dimethylaniline?
The InChIKey is HHHVSQALGMFWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2/c1-6-9-11-17-27(8-3)25-18-22(15-14-21(25)12-10-7-2)24-19-23(26-5)16-13-20(24)4/h13-16,18-19,26H,6-12,17H2,1-5H3.
What are the key properties of 3-[4-butyl-3-[ethyl(pentyl)amino]phenyl]-N,4-dimethylaniline?
3-[4-butyl-3-[ethyl(pentyl)amino]phenyl]-N,4-dimethylaniline has a molecular weight of 366.59 g/mol, XLogP of 7.06, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-butyl-3-[ethyl(pentyl)amino]phenyl]-N,4-dimethylaniline is sourced from PubChem (CID 166655972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).