[4-[4-(dipropylamino)phenyl]phenyl] hydrogen carbonate

C19H23NO3 — CID 167031138

IUPAC[4-[4-(dipropylamino)phenyl]phenyl] hydrogen carbonate
SMILESCCCN(CCC)c1ccc(-c2ccc(OC(=O)O)cc2)cc1
InChIInChI=1S/C19H23NO3/c1-3-13-20(14-4-2)17-9-5-15(6-10-17)16-7-11-18(12-8-16)23-19(21)22/h5-12H,3-4,13-14H2,1-2H3,(H,21,22)
InChIKeyXRRIPMGUSMDZEI-UHFFFAOYSA-N
MW313.40 g/mol
LogP5.04
Rot. Bonds7

About [4-[4-(dipropylamino)phenyl]phenyl] hydrogen carbonate

[4-[4-(dipropylamino)phenyl]phenyl] hydrogen carbonate (PubChem CID 167031138) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is [4-[4-(dipropylamino)phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[4-(dipropylamino)phenyl]phenyl] hydrogen carbonate
PubChem CID167031138
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name[4-[4-(dipropylamino)phenyl]phenyl] hydrogen carbonate
SMILESCCCN(CCC)c1ccc(-c2ccc(OC(=O)O)cc2)cc1
InChIInChI=1S/C19H23NO3/c1-3-13-20(14-4-2)17-9-5-15(6-10-17)16-7-11-18(12-8-16)23-19(21)22/h5-12H,3-4,13-14H2,1-2H3,(H,21,22)
InChIKeyXRRIPMGUSMDZEI-UHFFFAOYSA-N
XLogP5.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.40
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(dipropylamino)phenoxy]carbonylphenyl] 4-acetyloxybenzoate
CID 122542341
1-N,1-N,4-N,4-N-tetrapropylbenzene-1,4-diamine
CID 70004923
[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948
[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl] acetate
CID 163460715
(4-methylphenyl) hydrogen carbonate
CID 19016637
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
2-(4-methyl-N-propylanilino)acetic acid
CID 19875097
[4-[bis(2-methoxyethyl)amino]phenyl] acetate;ethane
CID 91153786
2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid
CID 20812618
[4-[3-[3-tert-butyl-4-(dipropylamino)phenyl]-4-(2-hydroxyethoxy)phenyl]phenyl] hydrogen carbonate
CID 66672412
ethane;4-methyl-N,N-dipropylaniline
CID 143993396
[4-[2-[N-[2-(4-acetyloxyphenoxy)ethyl]anilino]ethoxy]phenyl] acetate
CID 71736094

Frequently Asked Questions

What is the IUPAC name of [4-[4-(dipropylamino)phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [4-[4-(dipropylamino)phenyl]phenyl] hydrogen carbonate (CID 167031138) is [4-[4-(dipropylamino)phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [4-[4-(dipropylamino)phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [4-[4-(dipropylamino)phenyl]phenyl] hydrogen carbonate is CCCN(CCC)c1ccc(-c2ccc(OC(=O)O)cc2)cc1.
What is the InChIKey of [4-[4-(dipropylamino)phenyl]phenyl] hydrogen carbonate?
The InChIKey is XRRIPMGUSMDZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-3-13-20(14-4-2)17-9-5-15(6-10-17)16-7-11-18(12-8-16)23-19(21)22/h5-12H,3-4,13-14H2,1-2H3,(H,21,22).
What are the key properties of [4-[4-(dipropylamino)phenyl]phenyl] hydrogen carbonate?
[4-[4-(dipropylamino)phenyl]phenyl] hydrogen carbonate has a molecular weight of 313.40 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(dipropylamino)phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 167031138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).