N,N-dimethyl-2-methylidene-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-1-amine

C26H33N — CID 139457206

IUPACN,N-dimethyl-2-methylidene-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-1-amine
SMILESC=C(CCc1ccc(C#Cc2ccc(CCCCC)cc2)cc1)CN(C)C
InChIInChI=1S/C26H33N/c1-5-6-7-8-23-11-13-25(14-12-23)19-20-26-17-15-24(16-18-26)10-9-22(2)21-27(3)4/h11-18H,2,5-10,21H2,1,3-4H3
InChIKeyHEOPDVKVYRYWEM-UHFFFAOYSA-N
MW359.56 g/mol
LogP5.87
Rot. Bonds9

About N,N-dimethyl-2-methylidene-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-1-amine

N,N-dimethyl-2-methylidene-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-1-amine (PubChem CID 139457206) has the molecular formula C26H33N and a molecular weight of 359.56 g/mol. Its IUPAC name is N,N-dimethyl-2-methylidene-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-2-methylidene-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-1-amine
PubChem CID139457206
Molecular FormulaC26H33N
Molecular Weight359.56 g/mol
Exact Mass359.26
IUPAC NameN,N-dimethyl-2-methylidene-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-1-amine
SMILESC=C(CCc1ccc(C#Cc2ccc(CCCCC)cc2)cc1)CN(C)C
InChIInChI=1S/C26H33N/c1-5-6-7-8-23-11-13-25(14-12-23)19-20-26-17-15-24(16-18-26)10-9-22(2)21-27(3)4/h11-18H,2,5-10,21H2,1,3-4H3
InChIKeyHEOPDVKVYRYWEM-UHFFFAOYSA-N
XLogP5.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.56
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine
CID 150614659
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 86053598
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203
1-(2-bromoethynyl)-4-pentylbenzene
CID 14716422
1-(2-fluoroethynyl)-4-pentylbenzene
CID 18960146

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-methylidene-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-1-amine?
The IUPAC name of N,N-dimethyl-2-methylidene-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-1-amine (CID 139457206) is N,N-dimethyl-2-methylidene-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-1-amine.
What is the SMILES notation for N,N-dimethyl-2-methylidene-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-1-amine?
The canonical SMILES for N,N-dimethyl-2-methylidene-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-1-amine is C=C(CCc1ccc(C#Cc2ccc(CCCCC)cc2)cc1)CN(C)C.
What is the InChIKey of N,N-dimethyl-2-methylidene-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-1-amine?
The InChIKey is HEOPDVKVYRYWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N/c1-5-6-7-8-23-11-13-25(14-12-23)19-20-26-17-15-24(16-18-26)10-9-22(2)21-27(3)4/h11-18H,2,5-10,21H2,1,3-4H3.
What are the key properties of N,N-dimethyl-2-methylidene-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-1-amine?
N,N-dimethyl-2-methylidene-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-1-amine has a molecular weight of 359.56 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-methylidene-4-[4-[2-(4-pentylphenyl)ethynyl]phenyl]butan-1-amine is sourced from PubChem (CID 139457206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).