(2E)-N-ethyl-2-ethylidene-3-imino-N-methylheptan-1-amine;heptane

C19H40N2 — CID 172567559

IUPAC(2E)-N-ethyl-2-ethylidene-3-imino-N-methylheptan-1-amine;heptane
SMILESCCCCCCC.[H]/N=C(CCCC)/C(=C/C)CN(C)CC
InChIInChI=1S/C12H24N2.C7H16/c1-5-8-9-12(13)11(6-2)10-14(4)7-3;1-3-5-7-6-4-2/h6,13H,5,7-10H2,1-4H3;3-7H2,1-2H3/b11-6+,13-12+;
InChIKeyOANSDBNJRWQTLI-MRWAXVCRSA-N
MW296.54 g/mol
LogP6.07
Rot. Bonds11

About (2E)-N-ethyl-2-ethylidene-3-imino-N-methylheptan-1-amine;heptane

(2E)-N-ethyl-2-ethylidene-3-imino-N-methylheptan-1-amine;heptane (PubChem CID 172567559) has the molecular formula C19H40N2 and a molecular weight of 296.54 g/mol. Its IUPAC name is (2E)-N-ethyl-2-ethylidene-3-imino-N-methylheptan-1-amine;heptane.

Molecular Properties

Compound Name(2E)-N-ethyl-2-ethylidene-3-imino-N-methylheptan-1-amine;heptane
PubChem CID172567559
Molecular FormulaC19H40N2
Molecular Weight296.54 g/mol
Exact Mass296.32
IUPAC Name(2E)-N-ethyl-2-ethylidene-3-imino-N-methylheptan-1-amine;heptane
SMILESCCCCCCC.[H]/N=C(CCCC)/C(=C/C)CN(C)CC
InChIInChI=1S/C12H24N2.C7H16/c1-5-8-9-12(13)11(6-2)10-14(4)7-3;1-3-5-7-6-4-2/h6,13H,5,7-10H2,1-4H3;3-7H2,1-2H3/b11-6+,13-12+;
InChIKeyOANSDBNJRWQTLI-MRWAXVCRSA-N
XLogP6.07
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.54
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(4E)-3-imino-4-propylhepta-1,4-dien-2-yl]-methylamino]ethyl-trimethylazanium
CID 91195715
1-N-ethyl-6-imino-8-methylnon-7-ene-1,5-diamine
CID 91539250
N-ethyl-4-imino-N-propan-2-ylcyclohex-2-en-1-amine
CID 123368874
N-[[(1Z)-8-iminocycloocta-1,3-dien-1-yl]methyl]-N-methylbutan-1-amine
CID 123494969
N-heptyl-N-methyl-2-methyliminonona-5,8-dien-1-amine
CID 123858189
(3Z)-3-ethylidene-1-propan-2-ylpiperidin-4-imine
CID 130413541
(E)-N-(2,4-diiminopentyl)-N,6-dimethylnon-5-en-1-amine
CID 156544458
ethane;1-methyl-4-(5-methyl-4H-pyrazol-3-yl)-3,6-dihydro-2H-pyridine
CID 166085231
(5E,7Z)-5-ethyl-2-imino-N,N-dimethyldeca-5,7-dien-1-amine
CID 170211720
(4E,6E)-8-(C,N-dimethylcarbonimidoyl)-4,7,9-trimethyl-N,N-dipropyldeca-4,6,8-trien-1-amine
CID 170408527
ethane;(3Z)-1-ethyl-3-(2-iminopropylidene)piperidin-4-imine
CID 171523504
heptane;(NZ)-N-[1-imino-1-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pentan-2-ylidene]thiohydroxylamine
CID 172566725

Frequently Asked Questions

What is the IUPAC name of (2E)-N-ethyl-2-ethylidene-3-imino-N-methylheptan-1-amine;heptane?
The IUPAC name of (2E)-N-ethyl-2-ethylidene-3-imino-N-methylheptan-1-amine;heptane (CID 172567559) is (2E)-N-ethyl-2-ethylidene-3-imino-N-methylheptan-1-amine;heptane.
What is the SMILES notation for (2E)-N-ethyl-2-ethylidene-3-imino-N-methylheptan-1-amine;heptane?
The canonical SMILES for (2E)-N-ethyl-2-ethylidene-3-imino-N-methylheptan-1-amine;heptane is CCCCCCC.[H]/N=C(CCCC)/C(=C/C)CN(C)CC.
What is the InChIKey of (2E)-N-ethyl-2-ethylidene-3-imino-N-methylheptan-1-amine;heptane?
The InChIKey is OANSDBNJRWQTLI-MRWAXVCRSA-N. The full InChI is InChI=1S/C12H24N2.C7H16/c1-5-8-9-12(13)11(6-2)10-14(4)7-3;1-3-5-7-6-4-2/h6,13H,5,7-10H2,1-4H3;3-7H2,1-2H3/b11-6+,13-12+;.
What are the key properties of (2E)-N-ethyl-2-ethylidene-3-imino-N-methylheptan-1-amine;heptane?
(2E)-N-ethyl-2-ethylidene-3-imino-N-methylheptan-1-amine;heptane has a molecular weight of 296.54 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-ethyl-2-ethylidene-3-imino-N-methylheptan-1-amine;heptane is sourced from PubChem (CID 172567559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).