N',N'-diethyl-N-(2-ethylbutyl)methanediamine;3,5-diethylheptane;3,4-diethylhex-3-ene;3,3-diethylpentane;N,N,2-triethylbutan-1-amine;N,N,2-triethylpent-2-en-1-amine

C62H136N4 — CID 167591146

IUPACN',N'-diethyl-N-(2-ethylbutyl)methanediamine;3,5-diethylheptane;3,4-diethylhex-3-ene;3,3-diethylpentane;N,N,2-triethylbutan-1-amine;N,N,2-triethylpent-2-en-1-amine
SMILESCCC(CC)(CC)CC.CCC(CC)=C(CC)CC.CCC(CC)CC(CC)CC.CCC(CC)CN(CC)CC.CCC(CC)CNCN(CC)CC.CCC=C(CC)CN(CC)CC
InChIInChI=1S/C11H26N2.C11H23N.C11H24.C10H23N.C10H20.C9H20/c1-5-11(6-2)9-12-10-13(7-3)8-4;1-5-9-11(6-2)10-12(7-3)8-4;2*1-5-10(6-2)9-11(7-3)8-4;1-5-9(6-2)10(7-3)8-4;1-5-9(6-2,7-3)8-4/h11-12H,5-10H2,1-4H3;9H,5-8,10H2,1-4H3;10-11H,5-9H2,1-4H3;10H,5-9H2,1-4H3;5-8H2,1-4H3;5-8H2,1-4H3
InChIKeyILJDEADWTONQKE-UHFFFAOYSA-N
MW937.80 g/mol
LogP19.94
Rot. Bonds34

About N',N'-diethyl-N-(2-ethylbutyl)methanediamine;3,5-diethylheptane;3,4-diethylhex-3-ene;3,3-diethylpentane;N,N,2-triethylbutan-1-amine;N,N,2-triethylpent-2-en-1-amine

N',N'-diethyl-N-(2-ethylbutyl)methanediamine;3,5-diethylheptane;3,4-diethylhex-3-ene;3,3-diethylpentane;N,N,2-triethylbutan-1-amine;N,N,2-triethylpent-2-en-1-amine (PubChem CID 167591146) has the molecular formula C62H136N4 and a molecular weight of 937.80 g/mol. Its IUPAC name is N',N'-diethyl-N-(2-ethylbutyl)methanediamine;3,5-diethylheptane;3,4-diethylhex-3-ene;3,3-diethylpentane;N,N,2-triethylbutan-1-amine;N,N,2-triethylpent-2-en-1-amine.

Molecular Properties

Compound NameN',N'-diethyl-N-(2-ethylbutyl)methanediamine;3,5-diethylheptane;3,4-diethylhex-3-ene;3,3-diethylpentane;N,N,2-triethylbutan-1-amine;N,N,2-triethylpent-2-en-1-amine
PubChem CID167591146
Molecular FormulaC62H136N4
Molecular Weight937.80 g/mol
Exact Mass937.08
IUPAC NameN',N'-diethyl-N-(2-ethylbutyl)methanediamine;3,5-diethylheptane;3,4-diethylhex-3-ene;3,3-diethylpentane;N,N,2-triethylbutan-1-amine;N,N,2-triethylpent-2-en-1-amine
SMILESCCC(CC)(CC)CC.CCC(CC)=C(CC)CC.CCC(CC)CC(CC)CC.CCC(CC)CN(CC)CC.CCC(CC)CNCN(CC)CC.CCC=C(CC)CN(CC)CC
InChIInChI=1S/C11H26N2.C11H23N.C11H24.C10H23N.C10H20.C9H20/c1-5-11(6-2)9-12-10-13(7-3)8-4;1-5-9-11(6-2)10-12(7-3)8-4;2*1-5-10(6-2)9-11(7-3)8-4;1-5-9(6-2)10(7-3)8-4;1-5-9(6-2,7-3)8-4/h11-12H,5-10H2,1-4H3;9H,5-8,10H2,1-4H3;10-11H,5-9H2,1-4H3;10H,5-9H2,1-4H3;5-8H2,1-4H3;5-8H2,1-4H3
InChIKeyILJDEADWTONQKE-UHFFFAOYSA-N
XLogP19.94
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.80
LogP ≤ 519.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N',N'-diethyl-N-(2-ethylbutyl)methanediamine;3,5-diethylheptane;3,4-diethylhex-3-ene;3,3-diethylpentane;N,N,2-triethylbutan-1-amine;N,N,2-triethylpent-2-en-1-amine with MolForge

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Related Compounds

N-[3-[(1Z)-cycloocten-1-yl]-2-methylpropyl]-N'-[[(1Z)-cycloundecen-1-yl]methyl]-N'-(methylaminomethyl)hexane-1,6-diamine
CID 134189294
N-butyl-4-(3,4-dimethylpent-1-en-3-yl)-N-propyl-2,5-dihydro-1H-pyrrol-2-amine
CID 156242363
1-N'-(5,5-diethyl-3,6-dimethylheptyl)-1-N'-ethyl-1-N-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]ethane-1,1-diamine;ethane
CID 156741346
3,5-diethylheptane;3,4-diethylhex-3-ene;4,6-diethyloct-3-ene;3,3-diethylpentane;2-ethyl-N-(2-ethylbutyl)butan-1-amine;N,N,2-triethylbutan-1-amine
CID 167677256
6-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-propylhexan-1-amine
CID 114460413
1-N'-(5,5-diethyl-3,6-dimethylheptyl)-1-N'-ethyl-1-N-[(2Z,4Z)-4-methylhepta-2,4,6-trienyl]ethane-1,1-diamine
CID 156741347
(Z)-1-N,3-dimethyl-1-N'-(3-methylpentyl)-1-N'-propylhex-2-ene-1,1-diamine
CID 176921676

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(2-ethylbutyl)methanediamine;3,5-diethylheptane;3,4-diethylhex-3-ene;3,3-diethylpentane;N,N,2-triethylbutan-1-amine;N,N,2-triethylpent-2-en-1-amine?
The IUPAC name of N',N'-diethyl-N-(2-ethylbutyl)methanediamine;3,5-diethylheptane;3,4-diethylhex-3-ene;3,3-diethylpentane;N,N,2-triethylbutan-1-amine;N,N,2-triethylpent-2-en-1-amine (CID 167591146) is N',N'-diethyl-N-(2-ethylbutyl)methanediamine;3,5-diethylheptane;3,4-diethylhex-3-ene;3,3-diethylpentane;N,N,2-triethylbutan-1-amine;N,N,2-triethylpent-2-en-1-amine.
What is the SMILES notation for N',N'-diethyl-N-(2-ethylbutyl)methanediamine;3,5-diethylheptane;3,4-diethylhex-3-ene;3,3-diethylpentane;N,N,2-triethylbutan-1-amine;N,N,2-triethylpent-2-en-1-amine?
The canonical SMILES for N',N'-diethyl-N-(2-ethylbutyl)methanediamine;3,5-diethylheptane;3,4-diethylhex-3-ene;3,3-diethylpentane;N,N,2-triethylbutan-1-amine;N,N,2-triethylpent-2-en-1-amine is CCC(CC)(CC)CC.CCC(CC)=C(CC)CC.CCC(CC)CC(CC)CC.CCC(CC)CN(CC)CC.CCC(CC)CNCN(CC)CC.CCC=C(CC)CN(CC)CC.
What is the InChIKey of N',N'-diethyl-N-(2-ethylbutyl)methanediamine;3,5-diethylheptane;3,4-diethylhex-3-ene;3,3-diethylpentane;N,N,2-triethylbutan-1-amine;N,N,2-triethylpent-2-en-1-amine?
The InChIKey is ILJDEADWTONQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N2.C11H23N.C11H24.C10H23N.C10H20.C9H20/c1-5-11(6-2)9-12-10-13(7-3)8-4;1-5-9-11(6-2)10-12(7-3)8-4;2*1-5-10(6-2)9-11(7-3)8-4;1-5-9(6-2)10(7-3)8-4;1-5-9(6-2,7-3)8-4/h11-12H,5-10H2,1-4H3;9H,5-8,10H2,1-4H3;10-11H,5-9H2,1-4H3;10H,5-9H2,1-4H3;5-8H2,1-4H3;5-8H2,1-4H3.
What are the key properties of N',N'-diethyl-N-(2-ethylbutyl)methanediamine;3,5-diethylheptane;3,4-diethylhex-3-ene;3,3-diethylpentane;N,N,2-triethylbutan-1-amine;N,N,2-triethylpent-2-en-1-amine?
N',N'-diethyl-N-(2-ethylbutyl)methanediamine;3,5-diethylheptane;3,4-diethylhex-3-ene;3,3-diethylpentane;N,N,2-triethylbutan-1-amine;N,N,2-triethylpent-2-en-1-amine has a molecular weight of 937.80 g/mol, XLogP of 19.94, 34 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(2-ethylbutyl)methanediamine;3,5-diethylheptane;3,4-diethylhex-3-ene;3,3-diethylpentane;N,N,2-triethylbutan-1-amine;N,N,2-triethylpent-2-en-1-amine is sourced from PubChem (CID 167591146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).