ethane;2-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]acetonitrile;propane

C15H28N2 — CID 176939648

IUPACethane;2-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]acetonitrile;propane
SMILESC=C(C)/C(=C\C=C/C)NCC#N.CC.CCC
InChIInChI=1S/C10H14N2.C3H8.C2H6/c1-4-5-6-10(9(2)3)12-8-7-11;1-3-2;1-2/h4-6,12H,2,8H2,1,3H3;3H2,1-2H3;1-2H3/b5-4-,10-6+;;
InChIKeyMVLZHJNFPLVEKR-PNWHQIDPSA-N
MW236.40 g/mol
LogP4.58
Rot. Bonds4

About ethane;2-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]acetonitrile;propane

ethane;2-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]acetonitrile;propane (PubChem CID 176939648) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is ethane;2-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]acetonitrile;propane.

Molecular Properties

Compound Nameethane;2-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]acetonitrile;propane
PubChem CID176939648
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC Nameethane;2-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]acetonitrile;propane
SMILESC=C(C)/C(=C\C=C/C)NCC#N.CC.CCC
InChIInChI=1S/C10H14N2.C3H8.C2H6/c1-4-5-6-10(9(2)3)12-8-7-11;1-3-2;1-2/h4-6,12H,2,8H2,1,3H3;3H2,1-2H3;1-2H3/b5-4-,10-6+;;
InChIKeyMVLZHJNFPLVEKR-PNWHQIDPSA-N
XLogP4.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]propanenitrile
CID 176939643
(3E,5Z)-2-methyl-N-(methylideneamino)hepta-1,3,5-trien-3-amine
CID 88960569
ethane;N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]oxetan-3-amine
CID 176939659
(3E,5Z)-3-chloro-2-methylhepta-1,3,5-triene;ethane
CID 145128135
(2E,4Z)-N-methyl-2-prop-1-en-2-ylhexa-2,4-dien-1-amine
CID 142839677
(4E,6Z)-4-fluoro-2-methyl-3-methylideneocta-1,4,6-triene
CID 144513621
ethane;N-[(3E,6E,8Z)-6-ethyl-5-methylidenedeca-1,3,6,8-tetraen-4-yl]formamide
CID 145294280
2-chloro-3,6-dimethyl-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]aniline
CID 155017012
(2Z,4Z)-7-methyl-5-prop-1-en-2-ylnona-2,4-diene
CID 145116686
ethane;penta-1,3-diene;propane
CID 143367111
ethane;(4E,6Z)-4-methylocta-1,4,6-triene
CID 142893307
(2Z,4E)-2-bromohexa-2,4-dienenitrile
CID 24851488

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]acetonitrile;propane?
The IUPAC name of ethane;2-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]acetonitrile;propane (CID 176939648) is ethane;2-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]acetonitrile;propane.
What is the SMILES notation for ethane;2-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]acetonitrile;propane?
The canonical SMILES for ethane;2-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]acetonitrile;propane is C=C(C)/C(=C\C=C/C)NCC#N.CC.CCC.
What is the InChIKey of ethane;2-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]acetonitrile;propane?
The InChIKey is MVLZHJNFPLVEKR-PNWHQIDPSA-N. The full InChI is InChI=1S/C10H14N2.C3H8.C2H6/c1-4-5-6-10(9(2)3)12-8-7-11;1-3-2;1-2/h4-6,12H,2,8H2,1,3H3;3H2,1-2H3;1-2H3/b5-4-,10-6+;;.
What are the key properties of ethane;2-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]acetonitrile;propane?
ethane;2-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]acetonitrile;propane has a molecular weight of 236.40 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]acetonitrile;propane is sourced from PubChem (CID 176939648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).