N-(4-cyclohexa-1,5-dien-1-yl-4-phenylbut-1-en-2-yl)-2-methylbutan-2-amine

C21H29N — CID 165399029

IUPACN-(4-cyclohexa-1,5-dien-1-yl-4-phenylbut-1-en-2-yl)-2-methylbutan-2-amine
SMILESC=C(CC(C1=CCCC=C1)c1ccccc1)NC(C)(C)CC
InChIInChI=1S/C21H29N/c1-5-21(3,4)22-17(2)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-10,12-15,20,22H,2,5,7,11,16H2,1,3-4H3
InChIKeyXZQIWQCWJIJZHF-UHFFFAOYSA-N
MW295.47 g/mol
LogP5.73
Rot. Bonds7

About N-(4-cyclohexa-1,5-dien-1-yl-4-phenylbut-1-en-2-yl)-2-methylbutan-2-amine

N-(4-cyclohexa-1,5-dien-1-yl-4-phenylbut-1-en-2-yl)-2-methylbutan-2-amine (PubChem CID 165399029) has the molecular formula C21H29N and a molecular weight of 295.47 g/mol. Its IUPAC name is N-(4-cyclohexa-1,5-dien-1-yl-4-phenylbut-1-en-2-yl)-2-methylbutan-2-amine.

Molecular Properties

Compound NameN-(4-cyclohexa-1,5-dien-1-yl-4-phenylbut-1-en-2-yl)-2-methylbutan-2-amine
PubChem CID165399029
Molecular FormulaC21H29N
Molecular Weight295.47 g/mol
Exact Mass295.23
IUPAC NameN-(4-cyclohexa-1,5-dien-1-yl-4-phenylbut-1-en-2-yl)-2-methylbutan-2-amine
SMILESC=C(CC(C1=CCCC=C1)c1ccccc1)NC(C)(C)CC
InChIInChI=1S/C21H29N/c1-5-21(3,4)22-17(2)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-10,12-15,20,22H,2,5,7,11,16H2,1,3-4H3
InChIKeyXZQIWQCWJIJZHF-UHFFFAOYSA-N
XLogP5.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.47
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(3-cyclohexa-1,5-dien-1-yl-3-phenylpropyl)but-1-en-2-amine
CID 143466576
1-cyclohexa-1,5-dien-1-ylpropylbenzene;ethane
CID 156726896
N-(2-methylbutan-2-yl)-3,3-diphenylpropanamide
CID 1292106
4-[2-[4-(2-cyclohexa-1,5-dien-1-yl-2-phenylethyl)phenyl]propan-2-yl]phenol
CID 173221736
(2S)-2-cyclohexa-1,5-dien-1-yl-1-phenylpropan-1-ol
CID 165151813
2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]cyclohepta-1,3,5-triene;propane
CID 142964914
(1R)-N-benzyl-1-cyclohexa-1,5-dien-1-ylethanamine
CID 142348400
2-(1-cyclohexa-1,5-dien-1-ylbutyl)cyclohexa-1,3-diene
CID 173281402
3-amino-2-methyl-N-(2-methylbutan-2-yl)-3-phenylpropanamide
CID 80551789
1-[[cyclohexa-1,5-dien-1-yl(phenyl)methoxy]methyl]-4-ethylbenzene
CID 142914167
2-(2-methylbutan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 61187307
2-methyl-N-(2-phenylpropyl)butan-2-amine
CID 17207092

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexa-1,5-dien-1-yl-4-phenylbut-1-en-2-yl)-2-methylbutan-2-amine?
The IUPAC name of N-(4-cyclohexa-1,5-dien-1-yl-4-phenylbut-1-en-2-yl)-2-methylbutan-2-amine (CID 165399029) is N-(4-cyclohexa-1,5-dien-1-yl-4-phenylbut-1-en-2-yl)-2-methylbutan-2-amine.
What is the SMILES notation for N-(4-cyclohexa-1,5-dien-1-yl-4-phenylbut-1-en-2-yl)-2-methylbutan-2-amine?
The canonical SMILES for N-(4-cyclohexa-1,5-dien-1-yl-4-phenylbut-1-en-2-yl)-2-methylbutan-2-amine is C=C(CC(C1=CCCC=C1)c1ccccc1)NC(C)(C)CC.
What is the InChIKey of N-(4-cyclohexa-1,5-dien-1-yl-4-phenylbut-1-en-2-yl)-2-methylbutan-2-amine?
The InChIKey is XZQIWQCWJIJZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N/c1-5-21(3,4)22-17(2)16-20(18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-10,12-15,20,22H,2,5,7,11,16H2,1,3-4H3.
What are the key properties of N-(4-cyclohexa-1,5-dien-1-yl-4-phenylbut-1-en-2-yl)-2-methylbutan-2-amine?
N-(4-cyclohexa-1,5-dien-1-yl-4-phenylbut-1-en-2-yl)-2-methylbutan-2-amine has a molecular weight of 295.47 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexa-1,5-dien-1-yl-4-phenylbut-1-en-2-yl)-2-methylbutan-2-amine is sourced from PubChem (CID 165399029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).