(1E)-1-[1-[3-(aminomethyl)phenyl]ethylideneamino]-N-propylbuta-1,3-dien-2-amine;1-propoxypropane

C22H37N3O — CID 143940098

IUPAC(1E)-1-[1-[3-(aminomethyl)phenyl]ethylideneamino]-N-propylbuta-1,3-dien-2-amine;1-propoxypropane
SMILESC=C/C(=C\N=C(/C)c1cccc(CN)c1)NCCC.CCCOCCC
InChIInChI=1S/C16H23N3.C6H14O/c1-4-9-18-16(5-2)12-19-13(3)15-8-6-7-14(10-15)11-17;1-3-5-7-6-4-2/h5-8,10,12,18H,2,4,9,11,17H2,1,3H3;3-6H2,1-2H3/b16-12+,19-13+;
InChIKeyONEXHECFDKCMOD-YFXGEXOOSA-N
MW359.56 g/mol
LogP4.80
Rot. Bonds11

About (1E)-1-[1-[3-(aminomethyl)phenyl]ethylideneamino]-N-propylbuta-1,3-dien-2-amine;1-propoxypropane

(1E)-1-[1-[3-(aminomethyl)phenyl]ethylideneamino]-N-propylbuta-1,3-dien-2-amine;1-propoxypropane (PubChem CID 143940098) has the molecular formula C22H37N3O and a molecular weight of 359.56 g/mol. Its IUPAC name is (1E)-1-[1-[3-(aminomethyl)phenyl]ethylideneamino]-N-propylbuta-1,3-dien-2-amine;1-propoxypropane.

Molecular Properties

Compound Name(1E)-1-[1-[3-(aminomethyl)phenyl]ethylideneamino]-N-propylbuta-1,3-dien-2-amine;1-propoxypropane
PubChem CID143940098
Molecular FormulaC22H37N3O
Molecular Weight359.56 g/mol
Exact Mass359.29
IUPAC Name(1E)-1-[1-[3-(aminomethyl)phenyl]ethylideneamino]-N-propylbuta-1,3-dien-2-amine;1-propoxypropane
SMILESC=C/C(=C\N=C(/C)c1cccc(CN)c1)NCCC.CCCOCCC
InChIInChI=1S/C16H23N3.C6H14O/c1-4-9-18-16(5-2)12-19-13(3)15-8-6-7-14(10-15)11-17;1-3-5-7-6-4-2/h5-8,10,12,18H,2,4,9,11,17H2,1,3H3;3-6H2,1-2H3/b16-12+,19-13+;
InChIKeyONEXHECFDKCMOD-YFXGEXOOSA-N
XLogP4.80
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[1-[3-(aminomethyl)phenyl]ethylideneamino]-N-propylbuta-1,3-dien-2-amine;1-propoxypropane?
The IUPAC name of (1E)-1-[1-[3-(aminomethyl)phenyl]ethylideneamino]-N-propylbuta-1,3-dien-2-amine;1-propoxypropane (CID 143940098) is (1E)-1-[1-[3-(aminomethyl)phenyl]ethylideneamino]-N-propylbuta-1,3-dien-2-amine;1-propoxypropane.
What is the SMILES notation for (1E)-1-[1-[3-(aminomethyl)phenyl]ethylideneamino]-N-propylbuta-1,3-dien-2-amine;1-propoxypropane?
The canonical SMILES for (1E)-1-[1-[3-(aminomethyl)phenyl]ethylideneamino]-N-propylbuta-1,3-dien-2-amine;1-propoxypropane is C=C/C(=C\N=C(/C)c1cccc(CN)c1)NCCC.CCCOCCC.
What is the InChIKey of (1E)-1-[1-[3-(aminomethyl)phenyl]ethylideneamino]-N-propylbuta-1,3-dien-2-amine;1-propoxypropane?
The InChIKey is ONEXHECFDKCMOD-YFXGEXOOSA-N. The full InChI is InChI=1S/C16H23N3.C6H14O/c1-4-9-18-16(5-2)12-19-13(3)15-8-6-7-14(10-15)11-17;1-3-5-7-6-4-2/h5-8,10,12,18H,2,4,9,11,17H2,1,3H3;3-6H2,1-2H3/b16-12+,19-13+;.
What are the key properties of (1E)-1-[1-[3-(aminomethyl)phenyl]ethylideneamino]-N-propylbuta-1,3-dien-2-amine;1-propoxypropane?
(1E)-1-[1-[3-(aminomethyl)phenyl]ethylideneamino]-N-propylbuta-1,3-dien-2-amine;1-propoxypropane has a molecular weight of 359.56 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[1-[3-(aminomethyl)phenyl]ethylideneamino]-N-propylbuta-1,3-dien-2-amine;1-propoxypropane is sourced from PubChem (CID 143940098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).