4-cyclohexa-1,5-dien-1-yl-3-methoxybutan-1-amine

C11H19NO — CID 143109891

IUPAC4-cyclohexa-1,5-dien-1-yl-3-methoxybutan-1-amine
SMILESCOC(CCN)CC1=CCCC=C1
InChIInChI=1S/C11H19NO/c1-13-11(7-8-12)9-10-5-3-2-4-6-10/h3,5-6,11H,2,4,7-9,12H2,1H3
InChIKeyVVDOFKOTFXCPHJ-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.02
Rot. Bonds5

About 4-cyclohexa-1,5-dien-1-yl-3-methoxybutan-1-amine

4-cyclohexa-1,5-dien-1-yl-3-methoxybutan-1-amine (PubChem CID 143109891) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-3-methoxybutan-1-amine.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-3-methoxybutan-1-amine
PubChem CID143109891
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name4-cyclohexa-1,5-dien-1-yl-3-methoxybutan-1-amine
SMILESCOC(CCN)CC1=CCCC=C1
InChIInChI=1S/C11H19NO/c1-13-11(7-8-12)9-10-5-3-2-4-6-10/h3,5-6,11H,2,4,7-9,12H2,1H3
InChIKeyVVDOFKOTFXCPHJ-UHFFFAOYSA-N
XLogP2.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclohexa-1,5-dien-1-yl-1,1-diethoxypropan-2-amine
CID 143394199
N-(cyclohexa-1,5-dien-1-ylmethyl)-2,3-dimethoxypropan-1-amine
CID 90065158
CID 145359118
CID 145359118
2-amino-3-cyclohexa-1,5-dien-1-ylpropanal;methanol
CID 144958842
3-(cyclohexa-1,5-dien-1-ylmethyl)-4-methylpentan-2-one
CID 178167947
2-(2-ethyl-3-methylbutyl)cyclohexa-1,3-diene
CID 145230170
2-amino-3-cyclohexa-1,5-dien-1-ylpropanamide
CID 155283352
2-[5-(cyclohexa-1,5-dien-1-ylmethoxy)-2,5-dimethylhexan-2-yl]oxyethanamine
CID 143702950
(2S)-2-amino-3-cyclohexa-1,5-dien-1-yl-N-hydroxypropanamide
CID 55252563
3-(cyclohexa-1,5-dien-1-ylmethyl)pentan-2-one;ethane
CID 178167995
cyclohexa-1,5-dien-1-ylmethyl 4-amino-2,2,3,3-tetramethylbutanoate
CID 142457192
cyclohexa-1,5-dien-1-ylmethyl methanesulfonate
CID 163680872

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-3-methoxybutan-1-amine?
The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-3-methoxybutan-1-amine (CID 143109891) is 4-cyclohexa-1,5-dien-1-yl-3-methoxybutan-1-amine.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-3-methoxybutan-1-amine?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-3-methoxybutan-1-amine is COC(CCN)CC1=CCCC=C1.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-3-methoxybutan-1-amine?
The InChIKey is VVDOFKOTFXCPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-13-11(7-8-12)9-10-5-3-2-4-6-10/h3,5-6,11H,2,4,7-9,12H2,1H3.
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-3-methoxybutan-1-amine?
4-cyclohexa-1,5-dien-1-yl-3-methoxybutan-1-amine has a molecular weight of 181.28 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-yl-3-methoxybutan-1-amine is sourced from PubChem (CID 143109891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).