4-methoxy-N-[(1R)-1-phenylundec-2-ynyl]aniline

C24H31NO — CID 122206072

IUPAC4-methoxy-N-[(1R)-1-phenylundec-2-ynyl]aniline
SMILESCCCCCCCCC#C[C@H](Nc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C24H31NO/c1-3-4-5-6-7-8-9-13-16-24(21-14-11-10-12-15-21)25-22-17-19-23(26-2)20-18-22/h10-12,14-15,17-20,24-25H,3-9H2,1-2H3/t24-/m0/s1
InChIKeyHOAFKRFODQCQNT-DEOSSOPVSA-N
MW349.52 g/mol
LogP6.60
Rot. Bonds10

About 4-methoxy-N-[(1R)-1-phenylundec-2-ynyl]aniline

4-methoxy-N-[(1R)-1-phenylundec-2-ynyl]aniline (PubChem CID 122206072) has the molecular formula C24H31NO and a molecular weight of 349.52 g/mol. Its IUPAC name is 4-methoxy-N-[(1R)-1-phenylundec-2-ynyl]aniline.

Molecular Properties

Compound Name4-methoxy-N-[(1R)-1-phenylundec-2-ynyl]aniline
PubChem CID122206072
Molecular FormulaC24H31NO
Molecular Weight349.52 g/mol
Exact Mass349.24
IUPAC Name4-methoxy-N-[(1R)-1-phenylundec-2-ynyl]aniline
SMILESCCCCCCCCC#C[C@H](Nc1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C24H31NO/c1-3-4-5-6-7-8-9-13-16-24(21-14-11-10-12-15-21)25-22-17-19-23(26-2)20-18-22/h10-12,14-15,17-20,24-25H,3-9H2,1-2H3/t24-/m0/s1
InChIKeyHOAFKRFODQCQNT-DEOSSOPVSA-N
XLogP6.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 141484902
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N-[1-(4-methoxyphenyl)pentyl]aniline
CID 102396772
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methyl 1-phenyloct-2-ynyl carbonate
CID 11054408
(1S)-1-(4-methoxyphenyl)hept-2-yn-1-ol
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4-methoxy-N-(1-phenylheptan-3-yl)aniline
CID 85304689
(1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine
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ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1R)-1-phenylundec-2-ynyl]aniline?
The IUPAC name of 4-methoxy-N-[(1R)-1-phenylundec-2-ynyl]aniline (CID 122206072) is 4-methoxy-N-[(1R)-1-phenylundec-2-ynyl]aniline.
What is the SMILES notation for 4-methoxy-N-[(1R)-1-phenylundec-2-ynyl]aniline?
The canonical SMILES for 4-methoxy-N-[(1R)-1-phenylundec-2-ynyl]aniline is CCCCCCCCC#C[C@H](Nc1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of 4-methoxy-N-[(1R)-1-phenylundec-2-ynyl]aniline?
The InChIKey is HOAFKRFODQCQNT-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H31NO/c1-3-4-5-6-7-8-9-13-16-24(21-14-11-10-12-15-21)25-22-17-19-23(26-2)20-18-22/h10-12,14-15,17-20,24-25H,3-9H2,1-2H3/t24-/m0/s1.
What are the key properties of 4-methoxy-N-[(1R)-1-phenylundec-2-ynyl]aniline?
4-methoxy-N-[(1R)-1-phenylundec-2-ynyl]aniline has a molecular weight of 349.52 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1R)-1-phenylundec-2-ynyl]aniline is sourced from PubChem (CID 122206072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).