N-methyl-2-[4-[1-(4-methylphenyl)-3-phenylpent-2-en-2-yl]phenoxy]ethanamine

C27H31NO — CID 91042186

IUPACN-methyl-2-[4-[1-(4-methylphenyl)-3-phenylpent-2-en-2-yl]phenoxy]ethanamine
SMILESCCC(=C(Cc1ccc(C)cc1)c1ccc(OCCNC)cc1)c1ccccc1
InChIInChI=1S/C27H31NO/c1-4-26(23-8-6-5-7-9-23)27(20-22-12-10-21(2)11-13-22)24-14-16-25(17-15-24)29-19-18-28-3/h5-17,28H,4,18-20H2,1-3H3
InChIKeyNANXQGJIDHTJRE-UHFFFAOYSA-N
MW385.55 g/mol
LogP6.16
Rot. Bonds9

About N-methyl-2-[4-[1-(4-methylphenyl)-3-phenylpent-2-en-2-yl]phenoxy]ethanamine

N-methyl-2-[4-[1-(4-methylphenyl)-3-phenylpent-2-en-2-yl]phenoxy]ethanamine (PubChem CID 91042186) has the molecular formula C27H31NO and a molecular weight of 385.55 g/mol. Its IUPAC name is N-methyl-2-[4-[1-(4-methylphenyl)-3-phenylpent-2-en-2-yl]phenoxy]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[4-[1-(4-methylphenyl)-3-phenylpent-2-en-2-yl]phenoxy]ethanamine
PubChem CID91042186
Molecular FormulaC27H31NO
Molecular Weight385.55 g/mol
Exact Mass385.24
IUPAC NameN-methyl-2-[4-[1-(4-methylphenyl)-3-phenylpent-2-en-2-yl]phenoxy]ethanamine
SMILESCCC(=C(Cc1ccc(C)cc1)c1ccc(OCCNC)cc1)c1ccccc1
InChIInChI=1S/C27H31NO/c1-4-26(23-8-6-5-7-9-23)27(20-22-12-10-21(2)11-13-22)24-14-16-25(17-15-24)29-19-18-28-3/h5-17,28H,4,18-20H2,1-3H3
InChIKeyNANXQGJIDHTJRE-UHFFFAOYSA-N
XLogP6.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[4-[2-(methylamino)ethoxy]phenyl]-3-phenylpent-2-enyl]pyridin-3-ol
CID 123768993
4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride
CID 54613017
3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 3035880
1-[2-[4-[(Z)-1,2-diphenylpent-2-en-3-yl]phenoxy]ethyl]piperidine
CID 10296016
4-[3-(2,3-dihydro-1-benzofuran-5-yl)-2-[4-[2-(methylamino)ethoxy]phenyl]pent-2-enyl]phenol
CID 123588284
[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] dihydrogen phosphate;phosphoric acid
CID 173074726
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
4-[2-[4-[(E)-1,3-diphenylpent-2-en-2-yl]phenoxy]ethyl]morpholine
CID 15497004
4-[2-[4-(1,2-diphenylpent-2-en-3-yl)phenoxy]ethyl]piperidine
CID 70142473
2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine
CID 70876118
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
N-[2-(4-methylphenoxy)ethyl]-2-(4-methylphenyl)acetamide
CID 40724453

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-[1-(4-methylphenyl)-3-phenylpent-2-en-2-yl]phenoxy]ethanamine?
The IUPAC name of N-methyl-2-[4-[1-(4-methylphenyl)-3-phenylpent-2-en-2-yl]phenoxy]ethanamine (CID 91042186) is N-methyl-2-[4-[1-(4-methylphenyl)-3-phenylpent-2-en-2-yl]phenoxy]ethanamine.
What is the SMILES notation for N-methyl-2-[4-[1-(4-methylphenyl)-3-phenylpent-2-en-2-yl]phenoxy]ethanamine?
The canonical SMILES for N-methyl-2-[4-[1-(4-methylphenyl)-3-phenylpent-2-en-2-yl]phenoxy]ethanamine is CCC(=C(Cc1ccc(C)cc1)c1ccc(OCCNC)cc1)c1ccccc1.
What is the InChIKey of N-methyl-2-[4-[1-(4-methylphenyl)-3-phenylpent-2-en-2-yl]phenoxy]ethanamine?
The InChIKey is NANXQGJIDHTJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO/c1-4-26(23-8-6-5-7-9-23)27(20-22-12-10-21(2)11-13-22)24-14-16-25(17-15-24)29-19-18-28-3/h5-17,28H,4,18-20H2,1-3H3.
What are the key properties of N-methyl-2-[4-[1-(4-methylphenyl)-3-phenylpent-2-en-2-yl]phenoxy]ethanamine?
N-methyl-2-[4-[1-(4-methylphenyl)-3-phenylpent-2-en-2-yl]phenoxy]ethanamine has a molecular weight of 385.55 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-[1-(4-methylphenyl)-3-phenylpent-2-en-2-yl]phenoxy]ethanamine is sourced from PubChem (CID 91042186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).