2,3-dimethylcyclohexa-1,3-diene;2-methyl-N,N-dipropylhex-5-en-1-amine;2-methylpropane;2-methylprop-1-ene;2-methylsulfanylbutane;(E)-N-prop-1-en-2-ylbut-1-en-1-amine

C41H82N2S — CID 143366710

IUPAC2,3-dimethylcyclohexa-1,3-diene;2-methyl-N,N-dipropylhex-5-en-1-amine;2-methylpropane;2-methylprop-1-ene;2-methylsulfanylbutane;(E)-N-prop-1-en-2-ylbut-1-en-1-amine
SMILESC=C(C)C.C=C(C)N/C=C/CC.C=CCCC(C)CN(CCC)CCC.CC(C)C.CC1=CCCC=C1C.CCC(C)SC
InChIInChI=1S/C13H27N.C8H12.C7H13N.C5H12S.C4H10.C4H8/c1-5-8-9-13(4)12-14(10-6-2)11-7-3;1-7-5-3-4-6-8(7)2;1-4-5-6-8-7(2)3;1-4-5(2)6-3;2*1-4(2)3/h5,13H,1,6-12H2,2-4H3;5-6H,3-4H2,1-2H3;5-6,8H,2,4H2,1,3H3;5H,4H2,1-3H3;4H,1-3H3;1H2,2-3H3/b;;6-5+;;;
InChIKeyNNDVHNYJPVKIJX-XRLKNDMWSA-N
MW635.19 g/mol
LogP13.81
Rot. Bonds14

About 2,3-dimethylcyclohexa-1,3-diene;2-methyl-N,N-dipropylhex-5-en-1-amine;2-methylpropane;2-methylprop-1-ene;2-methylsulfanylbutane;(E)-N-prop-1-en-2-ylbut-1-en-1-amine

2,3-dimethylcyclohexa-1,3-diene;2-methyl-N,N-dipropylhex-5-en-1-amine;2-methylpropane;2-methylprop-1-ene;2-methylsulfanylbutane;(E)-N-prop-1-en-2-ylbut-1-en-1-amine (PubChem CID 143366710) has the molecular formula C41H82N2S and a molecular weight of 635.19 g/mol. Its IUPAC name is 2,3-dimethylcyclohexa-1,3-diene;2-methyl-N,N-dipropylhex-5-en-1-amine;2-methylpropane;2-methylprop-1-ene;2-methylsulfanylbutane;(E)-N-prop-1-en-2-ylbut-1-en-1-amine.

Molecular Properties

Compound Name2,3-dimethylcyclohexa-1,3-diene;2-methyl-N,N-dipropylhex-5-en-1-amine;2-methylpropane;2-methylprop-1-ene;2-methylsulfanylbutane;(E)-N-prop-1-en-2-ylbut-1-en-1-amine
PubChem CID143366710
Molecular FormulaC41H82N2S
Molecular Weight635.19 g/mol
Exact Mass634.62
IUPAC Name2,3-dimethylcyclohexa-1,3-diene;2-methyl-N,N-dipropylhex-5-en-1-amine;2-methylpropane;2-methylprop-1-ene;2-methylsulfanylbutane;(E)-N-prop-1-en-2-ylbut-1-en-1-amine
SMILESC=C(C)C.C=C(C)N/C=C/CC.C=CCCC(C)CN(CCC)CCC.CC(C)C.CC1=CCCC=C1C.CCC(C)SC
InChIInChI=1S/C13H27N.C8H12.C7H13N.C5H12S.C4H10.C4H8/c1-5-8-9-13(4)12-14(10-6-2)11-7-3;1-7-5-3-4-6-8(7)2;1-4-5-6-8-7(2)3;1-4-5(2)6-3;2*1-4(2)3/h5,13H,1,6-12H2,2-4H3;5-6H,3-4H2,1-2H3;5-6,8H,2,4H2,1,3H3;5H,4H2,1-3H3;4H,1-3H3;1H2,2-3H3/b;;6-5+;;;
InChIKeyNNDVHNYJPVKIJX-XRLKNDMWSA-N
XLogP13.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.19
LogP ≤ 513.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3-dimethylcyclohexa-1,3-diene;2-methyl-N,N-dipropylhex-5-en-1-amine;2-methylpropane;2-methylprop-1-ene;2-methylsulfanylbutane;(E)-N-prop-1-en-2-ylbut-1-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylcyclohexa-1,3-diene;2-methyl-N,N-dipropylhex-5-en-1-amine;2-methylpropane;2-methylprop-1-ene;2-methylsulfanylbutane;(E)-N-prop-1-en-2-ylbut-1-en-1-amine?
The IUPAC name of 2,3-dimethylcyclohexa-1,3-diene;2-methyl-N,N-dipropylhex-5-en-1-amine;2-methylpropane;2-methylprop-1-ene;2-methylsulfanylbutane;(E)-N-prop-1-en-2-ylbut-1-en-1-amine (CID 143366710) is 2,3-dimethylcyclohexa-1,3-diene;2-methyl-N,N-dipropylhex-5-en-1-amine;2-methylpropane;2-methylprop-1-ene;2-methylsulfanylbutane;(E)-N-prop-1-en-2-ylbut-1-en-1-amine.
What is the SMILES notation for 2,3-dimethylcyclohexa-1,3-diene;2-methyl-N,N-dipropylhex-5-en-1-amine;2-methylpropane;2-methylprop-1-ene;2-methylsulfanylbutane;(E)-N-prop-1-en-2-ylbut-1-en-1-amine?
The canonical SMILES for 2,3-dimethylcyclohexa-1,3-diene;2-methyl-N,N-dipropylhex-5-en-1-amine;2-methylpropane;2-methylprop-1-ene;2-methylsulfanylbutane;(E)-N-prop-1-en-2-ylbut-1-en-1-amine is C=C(C)C.C=C(C)N/C=C/CC.C=CCCC(C)CN(CCC)CCC.CC(C)C.CC1=CCCC=C1C.CCC(C)SC.
What is the InChIKey of 2,3-dimethylcyclohexa-1,3-diene;2-methyl-N,N-dipropylhex-5-en-1-amine;2-methylpropane;2-methylprop-1-ene;2-methylsulfanylbutane;(E)-N-prop-1-en-2-ylbut-1-en-1-amine?
The InChIKey is NNDVHNYJPVKIJX-XRLKNDMWSA-N. The full InChI is InChI=1S/C13H27N.C8H12.C7H13N.C5H12S.C4H10.C4H8/c1-5-8-9-13(4)12-14(10-6-2)11-7-3;1-7-5-3-4-6-8(7)2;1-4-5-6-8-7(2)3;1-4-5(2)6-3;2*1-4(2)3/h5,13H,1,6-12H2,2-4H3;5-6H,3-4H2,1-2H3;5-6,8H,2,4H2,1,3H3;5H,4H2,1-3H3;4H,1-3H3;1H2,2-3H3/b;;6-5+;;;.
What are the key properties of 2,3-dimethylcyclohexa-1,3-diene;2-methyl-N,N-dipropylhex-5-en-1-amine;2-methylpropane;2-methylprop-1-ene;2-methylsulfanylbutane;(E)-N-prop-1-en-2-ylbut-1-en-1-amine?
2,3-dimethylcyclohexa-1,3-diene;2-methyl-N,N-dipropylhex-5-en-1-amine;2-methylpropane;2-methylprop-1-ene;2-methylsulfanylbutane;(E)-N-prop-1-en-2-ylbut-1-en-1-amine has a molecular weight of 635.19 g/mol, XLogP of 13.81, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylcyclohexa-1,3-diene;2-methyl-N,N-dipropylhex-5-en-1-amine;2-methylpropane;2-methylprop-1-ene;2-methylsulfanylbutane;(E)-N-prop-1-en-2-ylbut-1-en-1-amine is sourced from PubChem (CID 143366710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).