[3-[1-[[(E)-2-propoxybut-2-enylidene]amino]ethenyl]phenyl]methanamine

C16H22N2O — CID 143940140

IUPAC[3-[1-[[(E)-2-propoxybut-2-enylidene]amino]ethenyl]phenyl]methanamine
SMILESC=C(/N=C/C(=C\C)OCCC)c1cccc(CN)c1
InChIInChI=1S/C16H22N2O/c1-4-9-19-16(5-2)12-18-13(3)15-8-6-7-14(10-15)11-17/h5-8,10,12H,3-4,9,11,17H2,1-2H3/b16-5+,18-12+
InChIKeyLUVQAIWHGXAEAX-HUAUDRMCSA-N
MW258.36 g/mol
LogP3.52
Rot. Bonds7

About [3-[1-[[(E)-2-propoxybut-2-enylidene]amino]ethenyl]phenyl]methanamine

[3-[1-[[(E)-2-propoxybut-2-enylidene]amino]ethenyl]phenyl]methanamine (PubChem CID 143940140) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is [3-[1-[[(E)-2-propoxybut-2-enylidene]amino]ethenyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[1-[[(E)-2-propoxybut-2-enylidene]amino]ethenyl]phenyl]methanamine
PubChem CID143940140
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name[3-[1-[[(E)-2-propoxybut-2-enylidene]amino]ethenyl]phenyl]methanamine
SMILESC=C(/N=C/C(=C\C)OCCC)c1cccc(CN)c1
InChIInChI=1S/C16H22N2O/c1-4-9-19-16(5-2)12-18-13(3)15-8-6-7-14(10-15)11-17/h5-8,10,12H,3-4,9,11,17H2,1-2H3/b16-5+,18-12+
InChIKeyLUVQAIWHGXAEAX-HUAUDRMCSA-N
XLogP3.52
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[3-[1-[[(E)-2-bromobut-2-enylidene]amino]ethenyl]phenyl]methanamine
CID 143940090
ethyl 3-(aminomethyl)benzoate
CID 15079215
(Z)-2-[3-(aminomethyl)phenyl]-3-methyliminoprop-1-en-1-amine
CID 170714570
hexyl 3-(aminomethyl)benzoate
CID 61302496
[3-[(3Z)-4-but-1-en-2-yloxypenta-1,3-dien-3-yl]phenyl]methanamine;ethane
CID 153350537
[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]methanamine
CID 130564880
ethenyl 3-(aminomethyl)-N-methylbenzenecarboximidothioate
CID 144862390
propyl N-[3-(aminomethyl)phenyl]carbamate
CID 43309364
[3-(aminomethyl)phenyl]-propoxymethanol
CID 143382418
3-(aminomethyl)-N-[(2S)-1-(methylideneamino)-1-oxopentan-2-yl]benzamide
CID 154988393
propyl 2-(3-hydroxyphenyl)prop-2-enoate
CID 174372133
[3-(aminomethyl)phenyl]-(4-propylphenyl)methanone
CID 116917494

Frequently Asked Questions

What is the IUPAC name of [3-[1-[[(E)-2-propoxybut-2-enylidene]amino]ethenyl]phenyl]methanamine?
The IUPAC name of [3-[1-[[(E)-2-propoxybut-2-enylidene]amino]ethenyl]phenyl]methanamine (CID 143940140) is [3-[1-[[(E)-2-propoxybut-2-enylidene]amino]ethenyl]phenyl]methanamine.
What is the SMILES notation for [3-[1-[[(E)-2-propoxybut-2-enylidene]amino]ethenyl]phenyl]methanamine?
The canonical SMILES for [3-[1-[[(E)-2-propoxybut-2-enylidene]amino]ethenyl]phenyl]methanamine is C=C(/N=C/C(=C\C)OCCC)c1cccc(CN)c1.
What is the InChIKey of [3-[1-[[(E)-2-propoxybut-2-enylidene]amino]ethenyl]phenyl]methanamine?
The InChIKey is LUVQAIWHGXAEAX-HUAUDRMCSA-N. The full InChI is InChI=1S/C16H22N2O/c1-4-9-19-16(5-2)12-18-13(3)15-8-6-7-14(10-15)11-17/h5-8,10,12H,3-4,9,11,17H2,1-2H3/b16-5+,18-12+.
What are the key properties of [3-[1-[[(E)-2-propoxybut-2-enylidene]amino]ethenyl]phenyl]methanamine?
[3-[1-[[(E)-2-propoxybut-2-enylidene]amino]ethenyl]phenyl]methanamine has a molecular weight of 258.36 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[[(E)-2-propoxybut-2-enylidene]amino]ethenyl]phenyl]methanamine is sourced from PubChem (CID 143940140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).