2-phenoxy-N,N-di(tridecyl)aniline

C38H63NO — CID 139723702

IUPAC2-phenoxy-N,N-di(tridecyl)aniline
SMILESCCCCCCCCCCCCCN(CCCCCCCCCCCCC)c1ccccc1Oc1ccccc1
InChIInChI=1S/C38H63NO/c1-3-5-7-9-11-13-15-17-19-21-28-34-39(35-29-22-20-18-16-14-12-10-8-6-4-2)37-32-26-27-33-38(37)40-36-30-24-23-25-31-36/h23-27,30-33H,3-22,28-29,34-35H2,1-2H3
InChIKeyITIVAUXZTPUNJX-UHFFFAOYSA-N
MW549.93 g/mol
LogP12.91
Rot. Bonds27

About 2-phenoxy-N,N-di(tridecyl)aniline

2-phenoxy-N,N-di(tridecyl)aniline (PubChem CID 139723702) has the molecular formula C38H63NO and a molecular weight of 549.93 g/mol. Its IUPAC name is 2-phenoxy-N,N-di(tridecyl)aniline.

Molecular Properties

Compound Name2-phenoxy-N,N-di(tridecyl)aniline
PubChem CID139723702
Molecular FormulaC38H63NO
Molecular Weight549.93 g/mol
Exact Mass549.49
IUPAC Name2-phenoxy-N,N-di(tridecyl)aniline
SMILESCCCCCCCCCCCCCN(CCCCCCCCCCCCC)c1ccccc1Oc1ccccc1
InChIInChI=1S/C38H63NO/c1-3-5-7-9-11-13-15-17-19-21-28-34-39(35-29-22-20-18-16-14-12-10-8-6-4-2)37-32-26-27-33-38(37)40-36-30-24-23-25-31-36/h23-27,30-33H,3-22,28-29,34-35H2,1-2H3
InChIKeyITIVAUXZTPUNJX-UHFFFAOYSA-N
XLogP12.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.93
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dioctyl-2-phenoxyaniline
CID 139723274
N,N-dioctadecyl-2-phenoxyaniline
CID 139724057
2-methoxy-N,N-di(pentadecyl)aniline
CID 139723453
N,N-dihexyl-2-methoxyaniline
CID 59373144
2-fluoro-N-(2-phenoxyphenyl)-N-tridecylacetamide
CID 122591106
2-fluoro-N-hexyl-N-(2-phenoxyphenyl)acetamide
CID 122591136
N'-(2-methoxyphenyl)-N'-octylpropane-1,3-diamine
CID 43319172
2-(dioctadecylamino)phenol
CID 67178725
3-(2-methoxy-N-pentylanilino)propanoic acid
CID 82318150
1-pentadecyl-2-phenoxybenzene
CID 101290758
2-chloro-N,N-dihexylaniline
CID 139723528
2-(N-ethyl-2-phenoxyanilino)acetic acid
CID 100522605

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N,N-di(tridecyl)aniline?
The IUPAC name of 2-phenoxy-N,N-di(tridecyl)aniline (CID 139723702) is 2-phenoxy-N,N-di(tridecyl)aniline.
What is the SMILES notation for 2-phenoxy-N,N-di(tridecyl)aniline?
The canonical SMILES for 2-phenoxy-N,N-di(tridecyl)aniline is CCCCCCCCCCCCCN(CCCCCCCCCCCCC)c1ccccc1Oc1ccccc1.
What is the InChIKey of 2-phenoxy-N,N-di(tridecyl)aniline?
The InChIKey is ITIVAUXZTPUNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H63NO/c1-3-5-7-9-11-13-15-17-19-21-28-34-39(35-29-22-20-18-16-14-12-10-8-6-4-2)37-32-26-27-33-38(37)40-36-30-24-23-25-31-36/h23-27,30-33H,3-22,28-29,34-35H2,1-2H3.
What are the key properties of 2-phenoxy-N,N-di(tridecyl)aniline?
2-phenoxy-N,N-di(tridecyl)aniline has a molecular weight of 549.93 g/mol, XLogP of 12.91, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-N,N-di(tridecyl)aniline is sourced from PubChem (CID 139723702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).