N-[(E)-4-methoxy-3-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)but-3-en-2-yl]octan-1-amine

C21H37NO — CID 148996587

IUPACN-[(E)-4-methoxy-3-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)but-3-en-2-yl]octan-1-amine
SMILESCCCCCCCCNC(C)/C(C)=C(/OC)C1=CC=C(C)CC1
InChIInChI=1S/C21H37NO/c1-6-7-8-9-10-11-16-22-19(4)18(3)21(23-5)20-14-12-17(2)13-15-20/h12,14,19,22H,6-11,13,15-16H2,1-5H3/b21-18+
InChIKeyPYUNQZIPLXJWMX-DYTRJAOYSA-N
MW319.53 g/mol
LogP5.91
Rot. Bonds11

About N-[(E)-4-methoxy-3-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)but-3-en-2-yl]octan-1-amine

N-[(E)-4-methoxy-3-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)but-3-en-2-yl]octan-1-amine (PubChem CID 148996587) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is N-[(E)-4-methoxy-3-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)but-3-en-2-yl]octan-1-amine.

Molecular Properties

Compound NameN-[(E)-4-methoxy-3-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)but-3-en-2-yl]octan-1-amine
PubChem CID148996587
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC NameN-[(E)-4-methoxy-3-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)but-3-en-2-yl]octan-1-amine
SMILESCCCCCCCCNC(C)/C(C)=C(/OC)C1=CC=C(C)CC1
InChIInChI=1S/C21H37NO/c1-6-7-8-9-10-11-16-22-19(4)18(3)21(23-5)20-14-12-17(2)13-15-20/h12,14,19,22H,6-11,13,15-16H2,1-5H3/b21-18+
InChIKeyPYUNQZIPLXJWMX-DYTRJAOYSA-N
XLogP5.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N-[(1R)-1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropan-1-amine
CID 169112958
7,13-dimethoxy-N-methyltricyclo[7.4.1.05,14]tetradeca-1(13),5(14),7,9,11-pentaen-4-amine
CID 88193687
N-[2-(4-methoxycyclohexa-1,3-dien-1-yl)ethyl]propan-2-amine
CID 121257797
CID 141822648
CID 141822648
1-(3-methoxycyclohexa-1,3-dien-1-yl)-N-methylethanamine
CID 142147408
azane;ethane;N-ethyl-4-octadecoxycyclohexa-2,4-dien-1-amine
CID 142260239
10,11-Dimethoxy-4-azatricyclo[7.4.1.05,14]tetradeca-1(13),9(14),10-triene
CID 142808373
(1S)-1-[4-(1-methoxyethenyl)cyclohexa-1,3-dien-1-yl]ethanamine;molecular hydrogen
CID 143344145
ethane;N-ethyl-6-(2-methoxy-5-methylcyclohexa-1,5-dien-1-yl)hexan-1-amine;molecular hydrogen
CID 143806748
N-ethylcyclopentanamine;1-[(6-methoxycyclohexa-1,5-dien-1-yl)methyl]-5-methyl-1,2,3,4,6,7-hexahydroisoquinoline
CID 145518021
2-(3,4-dimethoxycyclohexa-1,3-dien-1-yl)-N-methylethanamine
CID 148127927
(3Z,5E)-2-N-butyl-3-[4-(4-ethyl-6-methoxy-4-methylcyclohexa-1,5-dien-1-yl)butyl]hepta-1,3,5-triene-2,6-diamine
CID 156453559

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-methoxy-3-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)but-3-en-2-yl]octan-1-amine?
The IUPAC name of N-[(E)-4-methoxy-3-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)but-3-en-2-yl]octan-1-amine (CID 148996587) is N-[(E)-4-methoxy-3-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)but-3-en-2-yl]octan-1-amine.
What is the SMILES notation for N-[(E)-4-methoxy-3-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)but-3-en-2-yl]octan-1-amine?
The canonical SMILES for N-[(E)-4-methoxy-3-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)but-3-en-2-yl]octan-1-amine is CCCCCCCCNC(C)/C(C)=C(/OC)C1=CC=C(C)CC1.
What is the InChIKey of N-[(E)-4-methoxy-3-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)but-3-en-2-yl]octan-1-amine?
The InChIKey is PYUNQZIPLXJWMX-DYTRJAOYSA-N. The full InChI is InChI=1S/C21H37NO/c1-6-7-8-9-10-11-16-22-19(4)18(3)21(23-5)20-14-12-17(2)13-15-20/h12,14,19,22H,6-11,13,15-16H2,1-5H3/b21-18+.
What are the key properties of N-[(E)-4-methoxy-3-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)but-3-en-2-yl]octan-1-amine?
N-[(E)-4-methoxy-3-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)but-3-en-2-yl]octan-1-amine has a molecular weight of 319.53 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-methoxy-3-methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)but-3-en-2-yl]octan-1-amine is sourced from PubChem (CID 148996587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).