3-hexadecoxy-4-methylaniline

C23H41NO — CID 57081496

IUPAC3-hexadecoxy-4-methylaniline
SMILESCCCCCCCCCCCCCCCCOc1cc(N)ccc1C
InChIInChI=1S/C23H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-23-20-22(24)18-17-21(23)2/h17-18,20H,3-16,19,24H2,1-2H3
InChIKeyCSPYPFVEYLQPKB-UHFFFAOYSA-N
MW347.59 g/mol
LogP7.44
Rot. Bonds16

About 3-hexadecoxy-4-methylaniline

3-hexadecoxy-4-methylaniline (PubChem CID 57081496) has the molecular formula C23H41NO and a molecular weight of 347.59 g/mol. Its IUPAC name is 3-hexadecoxy-4-methylaniline.

Molecular Properties

Compound Name3-hexadecoxy-4-methylaniline
PubChem CID57081496
Molecular FormulaC23H41NO
Molecular Weight347.59 g/mol
Exact Mass347.32
IUPAC Name3-hexadecoxy-4-methylaniline
SMILESCCCCCCCCCCCCCCCCOc1cc(N)ccc1C
InChIInChI=1S/C23H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-23-20-22(24)18-17-21(23)2/h17-18,20H,3-16,19,24H2,1-2H3
InChIKeyCSPYPFVEYLQPKB-UHFFFAOYSA-N
XLogP7.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.59
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(5-amino-2-methylphenoxy)pentan-1-ol
CID 62229865
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
3-hexoxy-4-iodoaniline
CID 139793985
4-bromo-3-heptoxyaniline
CID 103008551
3-(3-fluoropropoxy)-4-methylaniline
CID 81107122
1,4-dimethyl-2-pentoxybenzene
CID 59184214
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
3-[3-(4-ethoxyphenoxy)propoxy]-4-methylaniline
CID 82097221
4-dodecoxy-3-fluoroaniline
CID 63404209
3-iodo-4-octoxyaniline
CID 66093383
3-chloro-4-nonoxyaniline
CID 43129005

Frequently Asked Questions

What is the IUPAC name of 3-hexadecoxy-4-methylaniline?
The IUPAC name of 3-hexadecoxy-4-methylaniline (CID 57081496) is 3-hexadecoxy-4-methylaniline.
What is the SMILES notation for 3-hexadecoxy-4-methylaniline?
The canonical SMILES for 3-hexadecoxy-4-methylaniline is CCCCCCCCCCCCCCCCOc1cc(N)ccc1C.
What is the InChIKey of 3-hexadecoxy-4-methylaniline?
The InChIKey is CSPYPFVEYLQPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-23-20-22(24)18-17-21(23)2/h17-18,20H,3-16,19,24H2,1-2H3.
What are the key properties of 3-hexadecoxy-4-methylaniline?
3-hexadecoxy-4-methylaniline has a molecular weight of 347.59 g/mol, XLogP of 7.44, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecoxy-4-methylaniline is sourced from PubChem (CID 57081496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).