4-dodecylaniline

C18H31N — CID 7701

IUPAC4-dodecylaniline
SMILESCCCCCCCCCCCCc1ccc(N)cc1
InChIInChI=1S/C18H31N/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16H,2-12,19H2,1H3
InChIKeyKLPPPIIIEMUEGP-UHFFFAOYSA-N
MW261.45 g/mol
LogP5.73
Rot. Bonds11

About 4-dodecylaniline

4-dodecylaniline (PubChem CID 7701) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 4-dodecylaniline.

Molecular Properties

Compound Name4-dodecylaniline
PubChem CID7701
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name4-dodecylaniline
SMILESCCCCCCCCCCCCc1ccc(N)cc1
InChIInChI=1S/C18H31N/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16H,2-12,19H2,1H3
InChIKeyKLPPPIIIEMUEGP-UHFFFAOYSA-N
XLogP5.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

O-Toluidine
CID 7242
4,4-Diaminodiphenylmethane
CID 7577
2,4-Diaminotoluene
CID 7261
o-Tolidine
CID 8413
p-Toluidine
CID 7813
Benzidine
CID 7111
3,4-Diaminotoluene
CID 10332
2,4-Dimethylaniline
CID 7250
4-Aminobiphenyl
CID 7102
2-Aminobiphenyl
CID 7015
3,5-Dimethylaniline
CID 7949
3,4-Dimethylaniline
CID 7248

Frequently Asked Questions

What is the IUPAC name of 4-dodecylaniline?
The IUPAC name of 4-dodecylaniline (CID 7701) is 4-dodecylaniline.
What is the SMILES notation for 4-dodecylaniline?
The canonical SMILES for 4-dodecylaniline is CCCCCCCCCCCCc1ccc(N)cc1.
What is the InChIKey of 4-dodecylaniline?
The InChIKey is KLPPPIIIEMUEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(19)16-14-17/h13-16H,2-12,19H2,1H3.
What are the key properties of 4-dodecylaniline?
4-dodecylaniline has a molecular weight of 261.45 g/mol, XLogP of 5.73, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecylaniline is sourced from PubChem (CID 7701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).