1-(4-methoxyphenyl)ethyl-dimethyl-prop-2-ynylazanium

C14H20NO+ — CID 24989877

IUPAC1-(4-methoxyphenyl)ethyl-dimethyl-prop-2-ynylazanium
SMILESC#CC[N+](C)(C)C(C)c1ccc(OC)cc1
InChIInChI=1S/C14H20NO/c1-6-11-15(3,4)12(2)13-7-9-14(16-5)10-8-13/h1,7-10,12H,11H2,2-5H3/q+1
InChIKeyVQQQNMFQIXJXNS-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.47
Rot. Bonds4

About 1-(4-methoxyphenyl)ethyl-dimethyl-prop-2-ynylazanium

1-(4-methoxyphenyl)ethyl-dimethyl-prop-2-ynylazanium (PubChem CID 24989877) has the molecular formula C14H20NO+ and a molecular weight of 218.32 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)ethyl-dimethyl-prop-2-ynylazanium.

Molecular Properties

Compound Name1-(4-methoxyphenyl)ethyl-dimethyl-prop-2-ynylazanium
PubChem CID24989877
Molecular FormulaC14H20NO+
Molecular Weight218.32 g/mol
Exact Mass218.15
IUPAC Name1-(4-methoxyphenyl)ethyl-dimethyl-prop-2-ynylazanium
SMILESC#CC[N+](C)(C)C(C)c1ccc(OC)cc1
InChIInChI=1S/C14H20NO/c1-6-11-15(3,4)12(2)13-7-9-14(16-5)10-8-13/h1,7-10,12H,11H2,2-5H3/q+1
InChIKeyVQQQNMFQIXJXNS-UHFFFAOYSA-N
XLogP2.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

bis(4-methoxyphenyl)methyl-trimethylazanium
CID 71485391
1-[(1S,2R)-1-ethynyl-2-(4-methoxyphenyl)but-3-ynyl]-4-methoxybenzene
CID 132575101
N-[(1S)-1-(4-methoxyphenyl)ethyl]but-3-yn-1-amine
CID 81370404
1,1-bis(4-methoxyphenyl)pent-4-yn-2-ol
CID 88896998
2-(4-methoxyphenyl)pent-4-yn-1-amine
CID 84752978
N-[(4-methoxyphenyl)-phenylmethyl]prop-2-yn-1-amine
CID 43235878
1-(4-methoxyphenyl)-2-(prop-2-ynylamino)ethanol
CID 60903384
N-methoxy-1-(4-methoxyphenyl)ethanamine
CID 82706779
1-methoxy-4-prop-2-ynylbenzene
CID 10773115
1-[(1S,4R)-1,4-dichloro-4-(4-methoxyphenyl)butyl]-4-methoxybenzene
CID 125465408
1-(1-chloro-2-methylpropyl)-4-methoxybenzene
CID 61081165
carbanide;1-methoxy-4-propan-2-ylbenzene;yttrium
CID 157263215

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)ethyl-dimethyl-prop-2-ynylazanium?
The IUPAC name of 1-(4-methoxyphenyl)ethyl-dimethyl-prop-2-ynylazanium (CID 24989877) is 1-(4-methoxyphenyl)ethyl-dimethyl-prop-2-ynylazanium.
What is the SMILES notation for 1-(4-methoxyphenyl)ethyl-dimethyl-prop-2-ynylazanium?
The canonical SMILES for 1-(4-methoxyphenyl)ethyl-dimethyl-prop-2-ynylazanium is C#CC[N+](C)(C)C(C)c1ccc(OC)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)ethyl-dimethyl-prop-2-ynylazanium?
The InChIKey is VQQQNMFQIXJXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20NO/c1-6-11-15(3,4)12(2)13-7-9-14(16-5)10-8-13/h1,7-10,12H,11H2,2-5H3/q+1.
What are the key properties of 1-(4-methoxyphenyl)ethyl-dimethyl-prop-2-ynylazanium?
1-(4-methoxyphenyl)ethyl-dimethyl-prop-2-ynylazanium has a molecular weight of 218.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)ethyl-dimethyl-prop-2-ynylazanium is sourced from PubChem (CID 24989877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).