N-butyl-N-dodecyldodecan-1-amine;ethane

C30H65N — CID 177188855

IUPACN-butyl-N-dodecyldodecan-1-amine;ethane
SMILESCC.CCCCCCCCCCCCN(CCCC)CCCCCCCCCCCC
InChIInChI=1S/C28H59N.C2H6/c1-4-7-10-12-14-16-18-20-22-24-27-29(26-9-6-3)28-25-23-21-19-17-15-13-11-8-5-2;1-2/h4-28H2,1-3H3;1-2H3
InChIKeyCRTZAARYAMUSQU-UHFFFAOYSA-N
MW439.86 g/mol
LogP10.96
Rot. Bonds25

About N-butyl-N-dodecyldodecan-1-amine;ethane

N-butyl-N-dodecyldodecan-1-amine;ethane (PubChem CID 177188855) has the molecular formula C30H65N and a molecular weight of 439.86 g/mol. Its IUPAC name is N-butyl-N-dodecyldodecan-1-amine;ethane.

Molecular Properties

Compound NameN-butyl-N-dodecyldodecan-1-amine;ethane
PubChem CID177188855
Molecular FormulaC30H65N
Molecular Weight439.86 g/mol
Exact Mass439.51
IUPAC NameN-butyl-N-dodecyldodecan-1-amine;ethane
SMILESCC.CCCCCCCCCCCCN(CCCC)CCCCCCCCCCCC
InChIInChI=1S/C28H59N.C2H6/c1-4-7-10-12-14-16-18-20-22-24-27-29(26-9-6-3)28-25-23-21-19-17-15-13-11-8-5-2;1-2/h4-28H2,1-3H3;1-2H3
InChIKeyCRTZAARYAMUSQU-UHFFFAOYSA-N
XLogP10.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.86
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibutylpentadecan-1-amine
CID 4175227
N-butyl-N-undecyldodecan-1-amine
CID 168880724
N,N-dioctyloctan-1-amine
CID 14227
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dihexyloctan-1-amine
CID 21418080
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dipentylhexadecan-1-amine
CID 139723811
N,N,N',N'-tetra(undecyl)pentane-1,5-diamine
CID 152635971
N-pentadecyl-N-pentylpentadecan-1-amine
CID 139722928
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683
N,N-didecyltridecan-1-amine
CID 139723202

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-dodecyldodecan-1-amine;ethane?
The IUPAC name of N-butyl-N-dodecyldodecan-1-amine;ethane (CID 177188855) is N-butyl-N-dodecyldodecan-1-amine;ethane.
What is the SMILES notation for N-butyl-N-dodecyldodecan-1-amine;ethane?
The canonical SMILES for N-butyl-N-dodecyldodecan-1-amine;ethane is CC.CCCCCCCCCCCCN(CCCC)CCCCCCCCCCCC.
What is the InChIKey of N-butyl-N-dodecyldodecan-1-amine;ethane?
The InChIKey is CRTZAARYAMUSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59N.C2H6/c1-4-7-10-12-14-16-18-20-22-24-27-29(26-9-6-3)28-25-23-21-19-17-15-13-11-8-5-2;1-2/h4-28H2,1-3H3;1-2H3.
What are the key properties of N-butyl-N-dodecyldodecan-1-amine;ethane?
N-butyl-N-dodecyldodecan-1-amine;ethane has a molecular weight of 439.86 g/mol, XLogP of 10.96, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-dodecyldodecan-1-amine;ethane is sourced from PubChem (CID 177188855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).