4-(N-butylanilino)butyl phenyl carbonate

C21H27NO3 — CID 21419980

IUPAC4-(N-butylanilino)butyl phenyl carbonate
SMILESCCCCN(CCCCOC(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C21H27NO3/c1-2-3-16-22(19-12-6-4-7-13-19)17-10-11-18-24-21(23)25-20-14-8-5-9-15-20/h4-9,12-15H,2-3,10-11,16-18H2,1H3
InChIKeyLYWLYFXCRWJHNA-UHFFFAOYSA-N
MW341.45 g/mol
LogP5.29
Rot. Bonds10

About 4-(N-butylanilino)butyl phenyl carbonate

4-(N-butylanilino)butyl phenyl carbonate (PubChem CID 21419980) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-(N-butylanilino)butyl phenyl carbonate.

Molecular Properties

Compound Name4-(N-butylanilino)butyl phenyl carbonate
PubChem CID21419980
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name4-(N-butylanilino)butyl phenyl carbonate
SMILESCCCCN(CCCCOC(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C21H27NO3/c1-2-3-16-22(19-12-6-4-7-13-19)17-10-11-18-24-21(23)25-20-14-8-5-9-15-20/h4-9,12-15H,2-3,10-11,16-18H2,1H3
InChIKeyLYWLYFXCRWJHNA-UHFFFAOYSA-N
XLogP5.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(N-butyl-3-ethoxyanilino)ethyl phenyl carbonate
CID 54526782
2-[3-[butyl(ethyl)amino]phenoxy]ethyl phenyl carbonate
CID 70632027
2-[N-(2-bromoethyl)anilino]ethyl phenyl carbonate
CID 54221914
2-(N-decylanilino)ethyl acetate
CID 70658915
(4-butylphenyl) 4-phenylbutyl carbonate
CID 118690278
2-(carboxymethoxy)acetic acid;N,N-dibutylaniline
CID 160531229
3-(N-butylanilino)propanamide
CID 63172183
(4-pentylphenyl) 5-phenylpentyl carbonate
CID 118690324
2-[N-(2-formamidoethyl)anilino]ethyl phenyl carbonate
CID 21420240
N-heptyl-N-pentylaniline
CID 154378615
N,N-di(nonyl)aniline
CID 22637953
4-dodecoxycarbonyloxybenzoic acid
CID 54565697

Frequently Asked Questions

What is the IUPAC name of 4-(N-butylanilino)butyl phenyl carbonate?
The IUPAC name of 4-(N-butylanilino)butyl phenyl carbonate (CID 21419980) is 4-(N-butylanilino)butyl phenyl carbonate.
What is the SMILES notation for 4-(N-butylanilino)butyl phenyl carbonate?
The canonical SMILES for 4-(N-butylanilino)butyl phenyl carbonate is CCCCN(CCCCOC(=O)Oc1ccccc1)c1ccccc1.
What is the InChIKey of 4-(N-butylanilino)butyl phenyl carbonate?
The InChIKey is LYWLYFXCRWJHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-2-3-16-22(19-12-6-4-7-13-19)17-10-11-18-24-21(23)25-20-14-8-5-9-15-20/h4-9,12-15H,2-3,10-11,16-18H2,1H3.
What are the key properties of 4-(N-butylanilino)butyl phenyl carbonate?
4-(N-butylanilino)butyl phenyl carbonate has a molecular weight of 341.45 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-butylanilino)butyl phenyl carbonate is sourced from PubChem (CID 21419980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).