N,N-dibutylbutan-1-amine;phenol

C36H51NO4 — CID 172785095

IUPACN,N-dibutylbutan-1-amine;phenol
SMILESCCCCN(CCCC)CCCC.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C12H27N.4C6H6O/c1-4-7-10-13(11-8-5-2)12-9-6-3;4*7-6-4-2-1-3-5-6/h4-12H2,1-3H3;4*1-5,7H
InChIKeyOUCCYGNQFLZRPM-UHFFFAOYSA-N
MW561.81 g/mol
LogP9.26
Rot. Bonds9

About N,N-dibutylbutan-1-amine;phenol

N,N-dibutylbutan-1-amine;phenol (PubChem CID 172785095) has the molecular formula C36H51NO4 and a molecular weight of 561.81 g/mol. Its IUPAC name is N,N-dibutylbutan-1-amine;phenol.

Molecular Properties

Compound NameN,N-dibutylbutan-1-amine;phenol
PubChem CID172785095
Molecular FormulaC36H51NO4
Molecular Weight561.81 g/mol
Exact Mass561.38
IUPAC NameN,N-dibutylbutan-1-amine;phenol
SMILESCCCCN(CCCC)CCCC.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C12H27N.4C6H6O/c1-4-7-10-13(11-8-5-2)12-9-6-3;4*7-6-4-2-1-3-5-6/h4-12H2,1-3H3;4*1-5,7H
InChIKeyOUCCYGNQFLZRPM-UHFFFAOYSA-N
XLogP9.26
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.81
LogP ≤ 59.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutylbutan-1-amine;phenol?
The IUPAC name of N,N-dibutylbutan-1-amine;phenol (CID 172785095) is N,N-dibutylbutan-1-amine;phenol.
What is the SMILES notation for N,N-dibutylbutan-1-amine;phenol?
The canonical SMILES for N,N-dibutylbutan-1-amine;phenol is CCCCN(CCCC)CCCC.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of N,N-dibutylbutan-1-amine;phenol?
The InChIKey is OUCCYGNQFLZRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.4C6H6O/c1-4-7-10-13(11-8-5-2)12-9-6-3;4*7-6-4-2-1-3-5-6/h4-12H2,1-3H3;4*1-5,7H.
What are the key properties of N,N-dibutylbutan-1-amine;phenol?
N,N-dibutylbutan-1-amine;phenol has a molecular weight of 561.81 g/mol, XLogP of 9.26, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutylbutan-1-amine;phenol is sourced from PubChem (CID 172785095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).