N,N-dimethyl-1-[2-[(3E)-5-(3-methyl-2-pyridinyl)hexa-1,3,5-trien-2-yl]phenyl]methanamine

C21H24N2 — CID 138480551

IUPACN,N-dimethyl-1-[2-[(3E)-5-(3-methyl-2-pyridinyl)hexa-1,3,5-trien-2-yl]phenyl]methanamine
SMILESC=C(/C=C/C(=C)c1ncccc1C)c1ccccc1CN(C)C
InChIInChI=1S/C21H24N2/c1-16(20-11-7-6-10-19(20)15-23(4)5)12-13-18(3)21-17(2)9-8-14-22-21/h6-14H,1,3,15H2,2,4-5H3/b13-12+
InChIKeyLLVMFWBUBDNMHW-OUKQBFOZSA-N
MW304.44 g/mol
LogP4.73
Rot. Bonds6

About N,N-dimethyl-1-[2-[(3E)-5-(3-methyl-2-pyridinyl)hexa-1,3,5-trien-2-yl]phenyl]methanamine

N,N-dimethyl-1-[2-[(3E)-5-(3-methyl-2-pyridinyl)hexa-1,3,5-trien-2-yl]phenyl]methanamine (PubChem CID 138480551) has the molecular formula C21H24N2 and a molecular weight of 304.44 g/mol. Its IUPAC name is N,N-dimethyl-1-[2-[(3E)-5-(3-methyl-2-pyridinyl)hexa-1,3,5-trien-2-yl]phenyl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[2-[(3E)-5-(3-methyl-2-pyridinyl)hexa-1,3,5-trien-2-yl]phenyl]methanamine
PubChem CID138480551
Molecular FormulaC21H24N2
Molecular Weight304.44 g/mol
Exact Mass304.19
IUPAC NameN,N-dimethyl-1-[2-[(3E)-5-(3-methyl-2-pyridinyl)hexa-1,3,5-trien-2-yl]phenyl]methanamine
SMILESC=C(/C=C/C(=C)c1ncccc1C)c1ccccc1CN(C)C
InChIInChI=1S/C21H24N2/c1-16(20-11-7-6-10-19(20)15-23(4)5)12-13-18(3)21-17(2)9-8-14-22-21/h6-14H,1,3,15H2,2,4-5H3/b13-12+
InChIKeyLLVMFWBUBDNMHW-OUKQBFOZSA-N
XLogP4.73
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-1-(2-prop-1-en-2-ylphenyl)methanamine;ethane
CID 142073226
3-ethyl-2-[(Z)-4-(2-methylphenyl)hex-3-en-3-yl]pyridine
CID 178089923
2-[2-[2-[(dimethylamino)methyl]phenyl]prop-2-enyl]phenol
CID 13144288
N,N-dimethyl-1-(3-methyl-2-pyridinyl)methanamine
CID 20666322
2-[[methyl-[(2R)-1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]benzoic acid
CID 95225327
[3-[(dimethylamino)methyl]-2-pyridinyl]methanamine
CID 62893638
(1E,3Z)-2-(3-methyl-2-pyridinyl)penta-1,3-dien-1-amine
CID 166830053
methyl 2-[2-[(dimethylamino)methyl]phenyl]-2-oxoacetate
CID 22446584
N,N-dimethyl-1-[7-methyl-1-[(2-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methanamine
CID 137474602
1-[2-[(dimethylamino)methyl]phenyl]-4-thiophen-2-ylbutane-1,4-dione;ethane;1-(3-fluoro-2-pyridinyl)-4-pyridin-2-ylbutane-1,4-dione
CID 145021947
1-(iodomethyl)-2-[(3Z)-penta-1,3-dien-2-yl]benzene
CID 88966000
N,N-dimethyl-1-[2-(trimethylsilylmethyl)-3-pyridinyl]methanamine
CID 13058277

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[2-[(3E)-5-(3-methyl-2-pyridinyl)hexa-1,3,5-trien-2-yl]phenyl]methanamine?
The IUPAC name of N,N-dimethyl-1-[2-[(3E)-5-(3-methyl-2-pyridinyl)hexa-1,3,5-trien-2-yl]phenyl]methanamine (CID 138480551) is N,N-dimethyl-1-[2-[(3E)-5-(3-methyl-2-pyridinyl)hexa-1,3,5-trien-2-yl]phenyl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[2-[(3E)-5-(3-methyl-2-pyridinyl)hexa-1,3,5-trien-2-yl]phenyl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[2-[(3E)-5-(3-methyl-2-pyridinyl)hexa-1,3,5-trien-2-yl]phenyl]methanamine is C=C(/C=C/C(=C)c1ncccc1C)c1ccccc1CN(C)C.
What is the InChIKey of N,N-dimethyl-1-[2-[(3E)-5-(3-methyl-2-pyridinyl)hexa-1,3,5-trien-2-yl]phenyl]methanamine?
The InChIKey is LLVMFWBUBDNMHW-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H24N2/c1-16(20-11-7-6-10-19(20)15-23(4)5)12-13-18(3)21-17(2)9-8-14-22-21/h6-14H,1,3,15H2,2,4-5H3/b13-12+.
What are the key properties of N,N-dimethyl-1-[2-[(3E)-5-(3-methyl-2-pyridinyl)hexa-1,3,5-trien-2-yl]phenyl]methanamine?
N,N-dimethyl-1-[2-[(3E)-5-(3-methyl-2-pyridinyl)hexa-1,3,5-trien-2-yl]phenyl]methanamine has a molecular weight of 304.44 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[2-[(3E)-5-(3-methyl-2-pyridinyl)hexa-1,3,5-trien-2-yl]phenyl]methanamine is sourced from PubChem (CID 138480551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).