N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-methylbutan-1-amine

C15H27NO — CID 138519062

IUPACN-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-methylbutan-1-amine
SMILESCCN(CCC(C)C)CC1=CCC(OC)C=C1
InChIInChI=1S/C15H27NO/c1-5-16(11-10-13(2)3)12-14-6-8-15(17-4)9-7-14/h6-8,13,15H,5,9-12H2,1-4H3
InChIKeyJIVLLQSAHIIAMT-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.26
Rot. Bonds7

About N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-methylbutan-1-amine

N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-methylbutan-1-amine (PubChem CID 138519062) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-methylbutan-1-amine
PubChem CID138519062
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC NameN-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-methylbutan-1-amine
SMILESCCN(CCC(C)C)CC1=CCC(OC)C=C1
InChIInChI=1S/C15H27NO/c1-5-16(11-10-13(2)3)12-14-6-8-15(17-4)9-7-14/h6-8,13,15H,5,9-12H2,1-4H3
InChIKeyJIVLLQSAHIIAMT-UHFFFAOYSA-N
XLogP3.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[(2-fluoro-6-methoxycyclohexa-1,3-dien-1-yl)methyl]-3-methylpiperidine
CID 144301846
2-(6-methoxycyclohexa-1,3-dien-1-yl)-N,N-dimethylethanamine
CID 57089492
3-cyclohexa-2,4-dien-1-yloxy-N,N,2-trimethylpropan-1-amine
CID 68312152
4-(3-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-N,N,2,2-tetramethylbutan-1-amine
CID 70790884
4-[(E)-2-(2,3-dihydrofuran-2-yl)ethenyl]-1-methyl-3,6-dihydro-2H-pyridine
CID 88982036
N,N-dimethyl-3-(4-methylcyclohexa-2,4-dien-1-yl)oxypropan-1-amine
CID 89122683
N-[(3-methoxy-2,7-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]-N-methylethanamine
CID 90965697
2-(6-methoxycyclohexa-2,4-dien-1-yl)-N,N-dimethylethanamine
CID 91524542
4-(2-Ethylbut-2-enyl)-2-hexa-2,4-dien-3-ylmorpholine
CID 123822583
N-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine
CID 138518670
(2Z,4E)-N-ethyl-1-methoxy-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hepta-2,4-dien-4-amine
CID 138519123
N-[(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-N-propylbutan-1-amine
CID 138519215

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-methylbutan-1-amine?
The IUPAC name of N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-methylbutan-1-amine (CID 138519062) is N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-methylbutan-1-amine is CCN(CCC(C)C)CC1=CCC(OC)C=C1.
What is the InChIKey of N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-methylbutan-1-amine?
The InChIKey is JIVLLQSAHIIAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-5-16(11-10-13(2)3)12-14-6-8-15(17-4)9-7-14/h6-8,13,15H,5,9-12H2,1-4H3.
What are the key properties of N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-methylbutan-1-amine?
N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-methylbutan-1-amine has a molecular weight of 237.39 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 138519062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).