[(2S)-butan-2-yl]-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium

C17H28NO2+ — CID 2184410

IUPAC[(2S)-butan-2-yl]-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium
SMILESC/C=C/c1ccc(OCCC[NH2+][C@@H](C)CC)c(OC)c1
InChIInChI=1S/C17H27NO2/c1-5-8-15-9-10-16(17(13-15)19-4)20-12-7-11-18-14(3)6-2/h5,8-10,13-14,18H,6-7,11-12H2,1-4H3/p+1/b8-5+/t14-/m0/s1
InChIKeyWMSMJFIAZKFKEU-GPAKFWEMSA-O
MW278.42 g/mol
LogP2.86
Rot. Bonds9

About [(2S)-butan-2-yl]-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium

[(2S)-butan-2-yl]-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium (PubChem CID 2184410) has the molecular formula C17H28NO2+ and a molecular weight of 278.42 g/mol. Its IUPAC name is [(2S)-butan-2-yl]-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium.

Molecular Properties

Compound Name[(2S)-butan-2-yl]-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium
PubChem CID2184410
Molecular FormulaC17H28NO2+
Molecular Weight278.42 g/mol
Exact Mass278.21
IUPAC Name[(2S)-butan-2-yl]-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium
SMILESC/C=C/c1ccc(OCCC[NH2+][C@@H](C)CC)c(OC)c1
InChIInChI=1S/C17H27NO2/c1-5-8-15-9-10-16(17(13-15)19-4)20-12-7-11-18-14(3)6-2/h5,8-10,13-14,18H,6-7,11-12H2,1-4H3/p+1/b8-5+/t14-/m0/s1
InChIKeyWMSMJFIAZKFKEU-GPAKFWEMSA-O
XLogP2.86
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2S)-butan-2-yl]-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium with MolForge

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Related Compounds

N-[3-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propyl]butan-2-amine
CID 20833711
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanamine
CID 62582661
2-methoxy-1-[4-(2-propan-2-yloxyphenoxy)butoxy]-4-prop-1-enylbenzene
CID 2898461
N-[2-[2-(2-methoxy-4-prop-1-enylphenoxy)ethoxy]ethyl]butan-2-amine
CID 2936136
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 888309
N-[2-(2-methoxy-4-prop-1-enylphenoxy)ethyl]-3-methylbutan-1-amine
CID 76946866
1-[4-(4-fluorophenoxy)butoxy]-2-methoxy-4-[(E)-prop-1-enyl]benzene
CID 2292081
1-(2-methoxy-4-prop-1-enylphenoxy)-3-methylbutan-2-one
CID 79395591
[(2R)-1-hydroxybutan-2-yl]-[(2R)-2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium
CID 7998341
N-[3-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propyl]cyclopentanamine
CID 20833717
1-(2-methoxy-4-prop-1-enylphenoxy)butan-2-one
CID 76931733
3-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propane-1,2-diol
CID 20839076

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl]-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium?
The IUPAC name of [(2S)-butan-2-yl]-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium (CID 2184410) is [(2S)-butan-2-yl]-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium.
What is the SMILES notation for [(2S)-butan-2-yl]-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium?
The canonical SMILES for [(2S)-butan-2-yl]-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium is C/C=C/c1ccc(OCCC[NH2+][C@@H](C)CC)c(OC)c1.
What is the InChIKey of [(2S)-butan-2-yl]-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium?
The InChIKey is WMSMJFIAZKFKEU-GPAKFWEMSA-O. The full InChI is InChI=1S/C17H27NO2/c1-5-8-15-9-10-16(17(13-15)19-4)20-12-7-11-18-14(3)6-2/h5,8-10,13-14,18H,6-7,11-12H2,1-4H3/p+1/b8-5+/t14-/m0/s1.
What are the key properties of [(2S)-butan-2-yl]-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium?
[(2S)-butan-2-yl]-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium has a molecular weight of 278.42 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl]-[3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium is sourced from PubChem (CID 2184410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).