(1E)-1-[2-[(3E)-hexa-3,5-dien-3-yl]-3-(methylideneamino)cyclopropylidene]-N,2-dimethylbutan-1-amine

C16H26N2 — CID 129064362

IUPAC(1E)-1-[2-[(3E)-hexa-3,5-dien-3-yl]-3-(methylideneamino)cyclopropylidene]-N,2-dimethylbutan-1-amine
SMILESC=C/C=C(\CC)C1/C(=C(\NC)C(C)CC)C1N=C
InChIInChI=1S/C16H26N2/c1-7-10-12(9-3)13-14(16(13)18-6)15(17-5)11(4)8-2/h7,10-11,13,16-17H,1,6,8-9H2,2-5H3/b12-10+,15-14+
InChIKeyWYJREDPXKPMQFR-CXQIITPCSA-N
MW246.40 g/mol
LogP3.73
Rot. Bonds7

About (1E)-1-[2-[(3E)-hexa-3,5-dien-3-yl]-3-(methylideneamino)cyclopropylidene]-N,2-dimethylbutan-1-amine

(1E)-1-[2-[(3E)-hexa-3,5-dien-3-yl]-3-(methylideneamino)cyclopropylidene]-N,2-dimethylbutan-1-amine (PubChem CID 129064362) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is (1E)-1-[2-[(3E)-hexa-3,5-dien-3-yl]-3-(methylideneamino)cyclopropylidene]-N,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name(1E)-1-[2-[(3E)-hexa-3,5-dien-3-yl]-3-(methylideneamino)cyclopropylidene]-N,2-dimethylbutan-1-amine
PubChem CID129064362
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name(1E)-1-[2-[(3E)-hexa-3,5-dien-3-yl]-3-(methylideneamino)cyclopropylidene]-N,2-dimethylbutan-1-amine
SMILESC=C/C=C(\CC)C1/C(=C(\NC)C(C)CC)C1N=C
InChIInChI=1S/C16H26N2/c1-7-10-12(9-3)13-14(16(13)18-6)15(17-5)11(4)8-2/h7,10-11,13,16-17H,1,6,8-9H2,2-5H3/b12-10+,15-14+
InChIKeyWYJREDPXKPMQFR-CXQIITPCSA-N
XLogP3.73
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,5Z)-6-N-(1-cyclopropylpropyl)-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine
CID 134187781
2-[(Z)-but-1-enyl]-4,5-bis(ethenyl)-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydropyridine
CID 68363326
2-Methyl-4-[(propan-2-ylamino)methyl]cyclohexa-1,5-dien-1-amine
CID 88992212
2-[1-(ethylideneamino)hepta-2,6-dien-2-yl]-N,3-dimethylcyclopropan-1-amine
CID 123821977
1-cyclopropyl-N-[(2Z)-2-[(6Z)-4-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]-6-[(methylideneamino)methylidene]cyclohexa-2,4-dien-1-ylidene]ethyl]ethenamine
CID 129169593
N-[(3E,5Z)-2-methyl-3-(methylideneamino)nona-1,3,5,8-tetraen-4-yl]cyclohexanamine
CID 132181786
(3E)-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-3-methyl-4-(methylideneamino)buta-1,3-dien-2-amine
CID 135234673
(3Z,5E,8Z)-9-(cyclopropylmethyl)-N,3,8-trimethylundeca-1,3,5,8,10-pentaen-6-amine
CID 138637485
ethane;(4Z,6Z)-4-ethyl-5-N,3-dimethylocta-4,6-diene-1,5-diamine
CID 141975478
4-N-(cyclohexa-1,5-dien-1-ylmethyl)-6-N-(cyclopropylmethyl)-1-N,5-dimethylhept-6-ene-1,4,6-triamine
CID 142304987
N-[(6E,8Z)-6-methyl-5-prop-1-en-2-ylundeca-1,6,8,10-tetraen-2-yl]cyclopropanamine
CID 142909808
(2E,4E,6E,8E)-3,7-dimethyldeca-2,4,6,8-tetraene;ethane;[(E)-2-methylhept-2-enyl]cyclopropane;5-N-methyl-1-N-prop-1-en-2-ylhept-6-ene-1,5-diamine
CID 143597039

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[2-[(3E)-hexa-3,5-dien-3-yl]-3-(methylideneamino)cyclopropylidene]-N,2-dimethylbutan-1-amine?
The IUPAC name of (1E)-1-[2-[(3E)-hexa-3,5-dien-3-yl]-3-(methylideneamino)cyclopropylidene]-N,2-dimethylbutan-1-amine (CID 129064362) is (1E)-1-[2-[(3E)-hexa-3,5-dien-3-yl]-3-(methylideneamino)cyclopropylidene]-N,2-dimethylbutan-1-amine.
What is the SMILES notation for (1E)-1-[2-[(3E)-hexa-3,5-dien-3-yl]-3-(methylideneamino)cyclopropylidene]-N,2-dimethylbutan-1-amine?
The canonical SMILES for (1E)-1-[2-[(3E)-hexa-3,5-dien-3-yl]-3-(methylideneamino)cyclopropylidene]-N,2-dimethylbutan-1-amine is C=C/C=C(\CC)C1/C(=C(\NC)C(C)CC)C1N=C.
What is the InChIKey of (1E)-1-[2-[(3E)-hexa-3,5-dien-3-yl]-3-(methylideneamino)cyclopropylidene]-N,2-dimethylbutan-1-amine?
The InChIKey is WYJREDPXKPMQFR-CXQIITPCSA-N. The full InChI is InChI=1S/C16H26N2/c1-7-10-12(9-3)13-14(16(13)18-6)15(17-5)11(4)8-2/h7,10-11,13,16-17H,1,6,8-9H2,2-5H3/b12-10+,15-14+.
What are the key properties of (1E)-1-[2-[(3E)-hexa-3,5-dien-3-yl]-3-(methylideneamino)cyclopropylidene]-N,2-dimethylbutan-1-amine?
(1E)-1-[2-[(3E)-hexa-3,5-dien-3-yl]-3-(methylideneamino)cyclopropylidene]-N,2-dimethylbutan-1-amine has a molecular weight of 246.40 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[2-[(3E)-hexa-3,5-dien-3-yl]-3-(methylideneamino)cyclopropylidene]-N,2-dimethylbutan-1-amine is sourced from PubChem (CID 129064362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).