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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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).