N,N-dibutylbutan-1-amine;trihydrate

C12H33NO3 — CID 173345147

IUPACN,N-dibutylbutan-1-amine;trihydrate
SMILESCCCCN(CCCC)CCCC.O.O.O
InChIInChI=1S/C12H27N.3H2O/c1-4-7-10-13(11-8-5-2)12-9-6-3;;;/h4-12H2,1-3H3;3*1H2
InChIKeyMRWITCWLAIFCAZ-UHFFFAOYSA-N
MW239.40 g/mol
LogP1.21
Rot. Bonds9

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

N,N-dibutylbutan-1-amine;trihydrate (PubChem CID 173345147) has the molecular formula C12H33NO3 and a molecular weight of 239.40 g/mol. Its IUPAC name is N,N-dibutylbutan-1-amine;trihydrate.

Molecular Properties

Compound NameN,N-dibutylbutan-1-amine;trihydrate
PubChem CID173345147
Molecular FormulaC12H33NO3
Molecular Weight239.40 g/mol
Exact Mass239.25
IUPAC NameN,N-dibutylbutan-1-amine;trihydrate
SMILESCCCCN(CCCC)CCCC.O.O.O
InChIInChI=1S/C12H27N.3H2O/c1-4-7-10-13(11-8-5-2)12-9-6-3;;;/h4-12H2,1-3H3;3*1H2
InChIKeyMRWITCWLAIFCAZ-UHFFFAOYSA-N
XLogP1.21
TPSA97.74 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N,N-dibutylbutan-1-amine;tetrahydrate
CID 172865997
N,N,N',N'-tetrabutylethane-1,2-diamine
CID 5224972
N,N-dibutylbutan-1-amine;hydrogen peroxide
CID 87070191
N,N-dipentylpentan-1-amine;hydrate
CID 156801056
N,N-dibutylbutan-1-amine;molecular hydrogen
CID 174513596
bromomethane;N,N-dibutylbutan-1-amine
CID 87916924
N,N-dibutylpentadecan-1-amine
CID 4175227
N,N-dipropylbutan-1-amine;hydrofluoride
CID 19783533
N-butyl-N-dodecyldodecan-1-amine;ethane
CID 177188855
N-butyl-N-undecyldodecan-1-amine
CID 168880724
boric acid;bis(N,N-dibutylbutan-1-amine)
CID 172841761
N',N'-dibutyl-N,N-diethylethane-1,2-diamine
CID 91548124

Frequently Asked Questions

What is the IUPAC name of N,N-dibutylbutan-1-amine;trihydrate?
The IUPAC name of N,N-dibutylbutan-1-amine;trihydrate (CID 173345147) is N,N-dibutylbutan-1-amine;trihydrate.
What is the SMILES notation for N,N-dibutylbutan-1-amine;trihydrate?
The canonical SMILES for N,N-dibutylbutan-1-amine;trihydrate is CCCCN(CCCC)CCCC.O.O.O.
What is the InChIKey of N,N-dibutylbutan-1-amine;trihydrate?
The InChIKey is MRWITCWLAIFCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.3H2O/c1-4-7-10-13(11-8-5-2)12-9-6-3;;;/h4-12H2,1-3H3;3*1H2.
What are the key properties of N,N-dibutylbutan-1-amine;trihydrate?
N,N-dibutylbutan-1-amine;trihydrate has a molecular weight of 239.40 g/mol, XLogP of 1.21, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutylbutan-1-amine;trihydrate is sourced from PubChem (CID 173345147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).