N,N-dibutyl-4-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]butan-1-amine;hydrochloride

C27H37ClN2OS — CID 14146320

IUPACN,N-dibutyl-4-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]butan-1-amine;hydrochloride
SMILESCCCCN(CCCC)CCCCOc1ccc(-c2csc(-c3ccccc3)n2)cc1.Cl
InChIInChI=1S/C27H36N2OS.ClH/c1-3-5-18-29(19-6-4-2)20-10-11-21-30-25-16-14-23(15-17-25)26-22-31-27(28-26)24-12-8-7-9-13-24;/h7-9,12-17,22H,3-6,10-11,18-21H2,1-2H3;1H
InChIKeyMFVBILKEZFFJQG-UHFFFAOYSA-N
MW473.13 g/mol
LogP7.96
Rot. Bonds14

About N,N-dibutyl-4-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]butan-1-amine;hydrochloride

N,N-dibutyl-4-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]butan-1-amine;hydrochloride (PubChem CID 14146320) has the molecular formula C27H37ClN2OS and a molecular weight of 473.13 g/mol. Its IUPAC name is N,N-dibutyl-4-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN,N-dibutyl-4-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]butan-1-amine;hydrochloride
PubChem CID14146320
Molecular FormulaC27H37ClN2OS
Molecular Weight473.13 g/mol
Exact Mass472.23
IUPAC NameN,N-dibutyl-4-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]butan-1-amine;hydrochloride
SMILESCCCCN(CCCC)CCCCOc1ccc(-c2csc(-c3ccccc3)n2)cc1.Cl
InChIInChI=1S/C27H36N2OS.ClH/c1-3-5-18-29(19-6-4-2)20-10-11-21-30-25-16-14-23(15-17-25)26-22-31-27(28-26)24-12-8-7-9-13-24;/h7-9,12-17,22H,3-6,10-11,18-21H2,1-2H3;1H
InChIKeyMFVBILKEZFFJQG-UHFFFAOYSA-N
XLogP7.96
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.13
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]butan-1-amine;hydrochloride?
The IUPAC name of N,N-dibutyl-4-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]butan-1-amine;hydrochloride (CID 14146320) is N,N-dibutyl-4-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]butan-1-amine;hydrochloride.
What is the SMILES notation for N,N-dibutyl-4-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]butan-1-amine;hydrochloride?
The canonical SMILES for N,N-dibutyl-4-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]butan-1-amine;hydrochloride is CCCCN(CCCC)CCCCOc1ccc(-c2csc(-c3ccccc3)n2)cc1.Cl.
What is the InChIKey of N,N-dibutyl-4-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]butan-1-amine;hydrochloride?
The InChIKey is MFVBILKEZFFJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2OS.ClH/c1-3-5-18-29(19-6-4-2)20-10-11-21-30-25-16-14-23(15-17-25)26-22-31-27(28-26)24-12-8-7-9-13-24;/h7-9,12-17,22H,3-6,10-11,18-21H2,1-2H3;1H.
What are the key properties of N,N-dibutyl-4-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]butan-1-amine;hydrochloride?
N,N-dibutyl-4-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]butan-1-amine;hydrochloride has a molecular weight of 473.13 g/mol, XLogP of 7.96, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[4-(2-phenyl-1,3-thiazol-4-yl)phenoxy]butan-1-amine;hydrochloride is sourced from PubChem (CID 14146320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).