(E)-N-methyl-4-[3-[(Z)-6-methyl-3-methylideneoct-4-enyl]phenyl]pent-3-en-1-yn-3-amine

C22H29N — CID 144775766

IUPAC(E)-N-methyl-4-[3-[(Z)-6-methyl-3-methylideneoct-4-enyl]phenyl]pent-3-en-1-yn-3-amine
SMILESC#C/C(NC)=C(/C)c1cccc(CCC(=C)/C=C\C(C)CC)c1
InChIInChI=1S/C22H29N/c1-7-17(3)12-13-18(4)14-15-20-10-9-11-21(16-20)19(5)22(8-2)23-6/h2,9-13,16-17,23H,4,7,14-15H2,1,3,5-6H3/b13-12-,22-19+
InChIKeyRDESOLMEPKIASP-LHQIECKFSA-N
MW307.48 g/mol
LogP5.36
Rot. Bonds8

About (E)-N-methyl-4-[3-[(Z)-6-methyl-3-methylideneoct-4-enyl]phenyl]pent-3-en-1-yn-3-amine

(E)-N-methyl-4-[3-[(Z)-6-methyl-3-methylideneoct-4-enyl]phenyl]pent-3-en-1-yn-3-amine (PubChem CID 144775766) has the molecular formula C22H29N and a molecular weight of 307.48 g/mol. Its IUPAC name is (E)-N-methyl-4-[3-[(Z)-6-methyl-3-methylideneoct-4-enyl]phenyl]pent-3-en-1-yn-3-amine.

Molecular Properties

Compound Name(E)-N-methyl-4-[3-[(Z)-6-methyl-3-methylideneoct-4-enyl]phenyl]pent-3-en-1-yn-3-amine
PubChem CID144775766
Molecular FormulaC22H29N
Molecular Weight307.48 g/mol
Exact Mass307.23
IUPAC Name(E)-N-methyl-4-[3-[(Z)-6-methyl-3-methylideneoct-4-enyl]phenyl]pent-3-en-1-yn-3-amine
SMILESC#C/C(NC)=C(/C)c1cccc(CCC(=C)/C=C\C(C)CC)c1
InChIInChI=1S/C22H29N/c1-7-17(3)12-13-18(4)14-15-20-10-9-11-21(16-20)19(5)22(8-2)23-6/h2,9-13,16-17,23H,4,7,14-15H2,1,3,5-6H3/b13-12-,22-19+
InChIKeyRDESOLMEPKIASP-LHQIECKFSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.48
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-N-methyl-4-[3-[(Z)-6-methyl-3-methylideneoct-4-enyl]phenyl]pent-3-en-1-yn-3-amine with MolForge

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Related Compounds

(E)-4-[3-[(3,4-dimethylphenyl)methyl]phenyl]-N-methylpent-3-en-1-yn-3-amine
CID 144775880
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CID 22486655
(E)-1-boranylidyne-N-methyl-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]phenyl]but-2-en-2-amine
CID 144777081
[(E)-3-methylidenehex-4-enyl]benzene
CID 15074252
(3E)-N-ethenyl-4-(3-propylphenyl)penta-1,3-dien-2-amine
CID 144542813
1-buta-1,3-dien-2-yl-3-propylbenzene
CID 140596687
1-ethyl-3-prop-1-en-2-ylbenzene
CID 14178225
2-[3-[3-(methylcarbamoyl)phenyl]propanoyl-(2-methylpropyl)amino]acetic acid
CID 120517155
1-butyl-3-hex-1-en-2-ylbenzene
CID 157480093
4-methyl-1-[3-(2-methylpropanoyl)phenyl]pentan-3-one
CID 155282723
1-(3-methylbut-3-enyl)-3-phenylbenzene
CID 143843043
N-ethyl-4-[3-(3-methylphenyl)phenyl]but-1-en-2-amine
CID 143254031

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-4-[3-[(Z)-6-methyl-3-methylideneoct-4-enyl]phenyl]pent-3-en-1-yn-3-amine?
The IUPAC name of (E)-N-methyl-4-[3-[(Z)-6-methyl-3-methylideneoct-4-enyl]phenyl]pent-3-en-1-yn-3-amine (CID 144775766) is (E)-N-methyl-4-[3-[(Z)-6-methyl-3-methylideneoct-4-enyl]phenyl]pent-3-en-1-yn-3-amine.
What is the SMILES notation for (E)-N-methyl-4-[3-[(Z)-6-methyl-3-methylideneoct-4-enyl]phenyl]pent-3-en-1-yn-3-amine?
The canonical SMILES for (E)-N-methyl-4-[3-[(Z)-6-methyl-3-methylideneoct-4-enyl]phenyl]pent-3-en-1-yn-3-amine is C#C/C(NC)=C(/C)c1cccc(CCC(=C)/C=C\C(C)CC)c1.
What is the InChIKey of (E)-N-methyl-4-[3-[(Z)-6-methyl-3-methylideneoct-4-enyl]phenyl]pent-3-en-1-yn-3-amine?
The InChIKey is RDESOLMEPKIASP-LHQIECKFSA-N. The full InChI is InChI=1S/C22H29N/c1-7-17(3)12-13-18(4)14-15-20-10-9-11-21(16-20)19(5)22(8-2)23-6/h2,9-13,16-17,23H,4,7,14-15H2,1,3,5-6H3/b13-12-,22-19+.
What are the key properties of (E)-N-methyl-4-[3-[(Z)-6-methyl-3-methylideneoct-4-enyl]phenyl]pent-3-en-1-yn-3-amine?
(E)-N-methyl-4-[3-[(Z)-6-methyl-3-methylideneoct-4-enyl]phenyl]pent-3-en-1-yn-3-amine has a molecular weight of 307.48 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-4-[3-[(Z)-6-methyl-3-methylideneoct-4-enyl]phenyl]pent-3-en-1-yn-3-amine is sourced from PubChem (CID 144775766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).