N-benzyl-2-methoxy-N-prop-2-enylpenta-1,3-dien-3-amine

C16H21NO — CID 123890229

IUPACN-benzyl-2-methoxy-N-prop-2-enylpenta-1,3-dien-3-amine
SMILESC=CCN(Cc1ccccc1)C(=CC)C(=C)OC
InChIInChI=1S/C16H21NO/c1-5-12-17(16(6-2)14(3)18-4)13-15-10-8-7-9-11-15/h5-11H,1,3,12-13H2,2,4H3
InChIKeyAKXXBBKVZQBZSU-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.74
Rot. Bonds7

About N-benzyl-2-methoxy-N-prop-2-enylpenta-1,3-dien-3-amine

N-benzyl-2-methoxy-N-prop-2-enylpenta-1,3-dien-3-amine (PubChem CID 123890229) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is N-benzyl-2-methoxy-N-prop-2-enylpenta-1,3-dien-3-amine.

Molecular Properties

Compound NameN-benzyl-2-methoxy-N-prop-2-enylpenta-1,3-dien-3-amine
PubChem CID123890229
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC NameN-benzyl-2-methoxy-N-prop-2-enylpenta-1,3-dien-3-amine
SMILESC=CCN(Cc1ccccc1)C(=CC)C(=C)OC
InChIInChI=1S/C16H21NO/c1-5-12-17(16(6-2)14(3)18-4)13-15-10-8-7-9-11-15/h5-11H,1,3,12-13H2,2,4H3
InChIKeyAKXXBBKVZQBZSU-UHFFFAOYSA-N
XLogP3.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Phenylvinyl)morpholine
CID 11074188
4-[(1E)-1-phenylprop-1-en-1-yl]morpholine
CID 6370493
carbon monoxide;[(Z)-3-(dibenzylamino)-1,4-diethoxy-4-methylpent-2-enylidene]chromium
CID 11114401
1-benzyl-4-methoxy-5-methyl-3,4-dihydro-2H-pyridine
CID 11816800
carbon monoxide;[(E)-1-ethoxy-3-phenyl-3-pyrrolidin-1-ylprop-2-enylidene]chromium
CID 135004183
4-[(Z)-1-phenylprop-1-enyl]morpholine
CID 5384000
4-[(E)-1-phenylpent-1-enyl]morpholine
CID 67716423
N-ethyl-4-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohexa-1,5-dien-1-amine
CID 138519629
2-[(4-fluorophenyl)methyl-[(1E,3E)-4-methoxyhexa-1,3,5-trienyl]amino]ethanol
CID 142549980
(3E,5Z)-N-[(4-fluorophenyl)methyl]-7-methoxy-N-octylocta-3,5,7-trien-4-amine
CID 142549997
N-ethyl-5-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]cyclohepta-1,4,6-trien-1-amine
CID 142550087
ethane;(E)-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-2-en-2-amine;2-methoxybuta-1,3-diene;pentane
CID 142550091

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methoxy-N-prop-2-enylpenta-1,3-dien-3-amine?
The IUPAC name of N-benzyl-2-methoxy-N-prop-2-enylpenta-1,3-dien-3-amine (CID 123890229) is N-benzyl-2-methoxy-N-prop-2-enylpenta-1,3-dien-3-amine.
What is the SMILES notation for N-benzyl-2-methoxy-N-prop-2-enylpenta-1,3-dien-3-amine?
The canonical SMILES for N-benzyl-2-methoxy-N-prop-2-enylpenta-1,3-dien-3-amine is C=CCN(Cc1ccccc1)C(=CC)C(=C)OC.
What is the InChIKey of N-benzyl-2-methoxy-N-prop-2-enylpenta-1,3-dien-3-amine?
The InChIKey is AKXXBBKVZQBZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-5-12-17(16(6-2)14(3)18-4)13-15-10-8-7-9-11-15/h5-11H,1,3,12-13H2,2,4H3.
What are the key properties of N-benzyl-2-methoxy-N-prop-2-enylpenta-1,3-dien-3-amine?
N-benzyl-2-methoxy-N-prop-2-enylpenta-1,3-dien-3-amine has a molecular weight of 243.35 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methoxy-N-prop-2-enylpenta-1,3-dien-3-amine is sourced from PubChem (CID 123890229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).