N-(2-cyclohexa-1,5-dien-1-ylethyl)but-1-en-2-amine

C12H19N — CID 144925841

IUPACN-(2-cyclohexa-1,5-dien-1-ylethyl)but-1-en-2-amine
SMILESC=C(CC)NCCC1=CCCC=C1
InChIInChI=1S/C12H19N/c1-3-11(2)13-10-9-12-7-5-4-6-8-12/h5,7-8,13H,2-4,6,9-10H2,1H3
InChIKeyKNCMXZMJFRFOAW-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.17
Rot. Bonds5

About N-(2-cyclohexa-1,5-dien-1-ylethyl)but-1-en-2-amine

N-(2-cyclohexa-1,5-dien-1-ylethyl)but-1-en-2-amine (PubChem CID 144925841) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is N-(2-cyclohexa-1,5-dien-1-ylethyl)but-1-en-2-amine.

Molecular Properties

Compound NameN-(2-cyclohexa-1,5-dien-1-ylethyl)but-1-en-2-amine
PubChem CID144925841
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC NameN-(2-cyclohexa-1,5-dien-1-ylethyl)but-1-en-2-amine
SMILESC=C(CC)NCCC1=CCCC=C1
InChIInChI=1S/C12H19N/c1-3-11(2)13-10-9-12-7-5-4-6-8-12/h5,7-8,13H,2-4,6,9-10H2,1H3
InChIKeyKNCMXZMJFRFOAW-UHFFFAOYSA-N
XLogP3.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-cyclohexa-1,5-dien-1-yl-N-prop-1-en-2-ylbutan-1-amine
CID 143761015
CID 145359118
CID 145359118
1-(2-cyclohexa-1,5-dien-1-ylethyl)-3-[(3Z)-3-ethenylhexa-3,5-dienyl]urea;ethane;methanamine
CID 144937648
2-cyclohexa-1,5-dien-1-ylethanethiol
CID 143709620
1-(cyclohexa-1,5-dien-1-ylmethylamino)pentan-3-one
CID 144778052
4-[2-(2-cyclohexa-1,5-dien-1-ylethylamino)ethyl]aniline;formaldehyde
CID 144690325
N-but-1-en-2-yl-4-(1-cyclohexa-1,5-dien-1-ylethenyl)aniline
CID 143494911
1-(2-cyclohepta-1,6-dien-1-ylethyl)-3-(2-cyclohepta-1,3,6-trien-1-ylethyl)urea;molecular hydrogen;propane
CID 144833912
2-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]ethanol
CID 173159398
3-cyclohexa-1,5-dien-1-yl-N-ethylsulfonylpropanamide;molecular hydrogen
CID 156816521
N-(2-cyclohexa-1,5-dien-1-ylethyl)-N'-[3-(cyclohexa-1,5-dien-1-ylmethylamino)propyl]-N'-methylpropane-1,3-diamine
CID 143376270
4-cyclohexa-1,5-dien-1-yl-N-(2-oxoethyl)butanamide
CID 168995900

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclohexa-1,5-dien-1-ylethyl)but-1-en-2-amine?
The IUPAC name of N-(2-cyclohexa-1,5-dien-1-ylethyl)but-1-en-2-amine (CID 144925841) is N-(2-cyclohexa-1,5-dien-1-ylethyl)but-1-en-2-amine.
What is the SMILES notation for N-(2-cyclohexa-1,5-dien-1-ylethyl)but-1-en-2-amine?
The canonical SMILES for N-(2-cyclohexa-1,5-dien-1-ylethyl)but-1-en-2-amine is C=C(CC)NCCC1=CCCC=C1.
What is the InChIKey of N-(2-cyclohexa-1,5-dien-1-ylethyl)but-1-en-2-amine?
The InChIKey is KNCMXZMJFRFOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-3-11(2)13-10-9-12-7-5-4-6-8-12/h5,7-8,13H,2-4,6,9-10H2,1H3.
What are the key properties of N-(2-cyclohexa-1,5-dien-1-ylethyl)but-1-en-2-amine?
N-(2-cyclohexa-1,5-dien-1-ylethyl)but-1-en-2-amine has a molecular weight of 177.29 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexa-1,5-dien-1-ylethyl)but-1-en-2-amine is sourced from PubChem (CID 144925841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).