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

C13H22N2 — CID 176939643

IUPACethane;3-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]propanenitrile
SMILESC=C(C)/C(=C\C=C/C)NCCC#N.CC
InChIInChI=1S/C11H16N2.C2H6/c1-4-5-7-11(10(2)3)13-9-6-8-12;1-2/h4-5,7,13H,2,6,9H2,1,3H3;1-2H3/b5-4-,11-7+;
InChIKeyLRPJZQNXPOXZHO-YAEMQSPGSA-N
MW206.33 g/mol
LogP3.55
Rot. Bonds5

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

ethane;3-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]propanenitrile (PubChem CID 176939643) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is ethane;3-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]propanenitrile.

Molecular Properties

Compound Nameethane;3-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]propanenitrile
PubChem CID176939643
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Nameethane;3-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]propanenitrile
SMILESC=C(C)/C(=C\C=C/C)NCCC#N.CC
InChIInChI=1S/C11H16N2.C2H6/c1-4-5-7-11(10(2)3)13-9-6-8-12;1-2/h4-5,7,13H,2,6,9H2,1,3H3;1-2H3/b5-4-,11-7+;
InChIKeyLRPJZQNXPOXZHO-YAEMQSPGSA-N
XLogP3.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]acetonitrile;propane
CID 176939648
3-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]propanenitrile
CID 142482548
(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
[2-(2-cyanoethylamino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 8020916
(3E,5Z)-3-chloro-2-methylhepta-1,3,5-triene;ethane
CID 145128135
2-chloro-3,6-dimethyl-N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]aniline
CID 155017012
(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
1-acetamido-3-(2-cyanoethyl)urea
CID 130643239
N-propan-2-yl-N'-[(3E,5Z)-2-prop-2-enoxyhepta-1,3,5-trien-3-yl]propane-1,3-diamine
CID 137483900
1-(2-cyanoethyl)-3-ethylurea
CID 60971056

Frequently Asked Questions

What is the IUPAC name of ethane;3-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]propanenitrile?
The IUPAC name of ethane;3-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]propanenitrile (CID 176939643) is ethane;3-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]propanenitrile.
What is the SMILES notation for ethane;3-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]propanenitrile?
The canonical SMILES for ethane;3-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]propanenitrile is C=C(C)/C(=C\C=C/C)NCCC#N.CC.
What is the InChIKey of ethane;3-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]propanenitrile?
The InChIKey is LRPJZQNXPOXZHO-YAEMQSPGSA-N. The full InChI is InChI=1S/C11H16N2.C2H6/c1-4-5-7-11(10(2)3)13-9-6-8-12;1-2/h4-5,7,13H,2,6,9H2,1,3H3;1-2H3/b5-4-,11-7+;.
What are the key properties of ethane;3-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]propanenitrile?
ethane;3-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]propanenitrile has a molecular weight of 206.33 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]amino]propanenitrile is sourced from PubChem (CID 176939643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).