ethane;N-[1-(3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-N-methylpropan-1-amine

C15H29NO — CID 145352662

IUPACethane;N-[1-(3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-N-methylpropan-1-amine
SMILESCC.CCCN(C)C(C)C1=CC(OC)=CCC1
InChIInChI=1S/C13H23NO.C2H6/c1-5-9-14(3)11(2)12-7-6-8-13(10-12)15-4;1-2/h8,10-11H,5-7,9H2,1-4H3;1-2H3
InChIKeyBWOBBHMJNOAAMN-UHFFFAOYSA-N
MW239.40 g/mol
LogP3.99
Rot. Bonds5

About ethane;N-[1-(3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-N-methylpropan-1-amine

ethane;N-[1-(3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-N-methylpropan-1-amine (PubChem CID 145352662) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is ethane;N-[1-(3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Nameethane;N-[1-(3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-N-methylpropan-1-amine
PubChem CID145352662
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Nameethane;N-[1-(3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-N-methylpropan-1-amine
SMILESCC.CCCN(C)C(C)C1=CC(OC)=CCC1
InChIInChI=1S/C13H23NO.C2H6/c1-5-9-14(3)11(2)12-7-6-8-13(10-12)15-4;1-2/h8,10-11H,5-7,9H2,1-4H3;1-2H3
InChIKeyBWOBBHMJNOAAMN-UHFFFAOYSA-N
XLogP3.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-dimethyl-1-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-amine;ethane
CID 145352654
N-[(1R)-1-(4-fluoro-3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-2-methylpropan-1-amine
CID 169112958
N,N-dimethyl-1-[3-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]propan-1-amine
CID 145352655
1-[(4-Methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]piperidine
CID 21283386
N-butyl-2-(2-methoxyethylidene)-N-methylcyclohexan-1-amine
CID 70432496
7-methoxy-4-methyl-2,3,4a,5-tetrahydro-1H-benzo[f]quinoline
CID 88337608
(3E,5S)-2-methoxy-N,N,4,8-tetramethyl-7-methylidenenona-1,3,8-trien-5-amine
CID 89283347
1-(3-Methoxycyclohexa-1,3-dien-1-yl)-2-methylpiperidine
CID 89569259
N-ethyl-N-[iodo-(2-methoxycyclohexa-1,3-dien-1-yl)methyl]ethanamine
CID 89688692
1-[1-(6-Methoxycyclohexa-1,5-dien-1-yl)ethyl]piperidine
CID 89688746
4-(2-Ethyl-4-methoxy-6-methylidenecyclohexa-2,4-dien-1-ylidene)-1-methanidylpiperidin-5-ide
CID 91077745
2-(2-Methoxyprop-2-enylidene)-1-methyl-3-methylidenepiperidine
CID 123572370

Frequently Asked Questions

What is the IUPAC name of ethane;N-[1-(3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-N-methylpropan-1-amine?
The IUPAC name of ethane;N-[1-(3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-N-methylpropan-1-amine (CID 145352662) is ethane;N-[1-(3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-N-methylpropan-1-amine.
What is the SMILES notation for ethane;N-[1-(3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-N-methylpropan-1-amine?
The canonical SMILES for ethane;N-[1-(3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-N-methylpropan-1-amine is CC.CCCN(C)C(C)C1=CC(OC)=CCC1.
What is the InChIKey of ethane;N-[1-(3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-N-methylpropan-1-amine?
The InChIKey is BWOBBHMJNOAAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO.C2H6/c1-5-9-14(3)11(2)12-7-6-8-13(10-12)15-4;1-2/h8,10-11H,5-7,9H2,1-4H3;1-2H3.
What are the key properties of ethane;N-[1-(3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-N-methylpropan-1-amine?
ethane;N-[1-(3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-N-methylpropan-1-amine has a molecular weight of 239.40 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[1-(3-methoxycyclohexa-1,3-dien-1-yl)ethyl]-N-methylpropan-1-amine is sourced from PubChem (CID 145352662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).