(1E,3E)-N-[(methylideneamino)methyl]-4-morpholin-4-ylhexa-1,3,5-trien-1-amine

C12H19N3O — CID 171624644

IUPAC(1E,3E)-N-[(methylideneamino)methyl]-4-morpholin-4-ylhexa-1,3,5-trien-1-amine
SMILESC=C/C(=C\C=C\NCN=C)N1CCOCC1
InChIInChI=1S/C12H19N3O/c1-3-12(5-4-6-14-11-13-2)15-7-9-16-10-8-15/h3-6,14H,1-2,7-11H2/b6-4+,12-5+
InChIKeyKKERBERWHKTQDT-ZCGKFZJYSA-N
MW221.30 g/mol
LogP1.15
Rot. Bonds6

About (1E,3E)-N-[(methylideneamino)methyl]-4-morpholin-4-ylhexa-1,3,5-trien-1-amine

(1E,3E)-N-[(methylideneamino)methyl]-4-morpholin-4-ylhexa-1,3,5-trien-1-amine (PubChem CID 171624644) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is (1E,3E)-N-[(methylideneamino)methyl]-4-morpholin-4-ylhexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1E,3E)-N-[(methylideneamino)methyl]-4-morpholin-4-ylhexa-1,3,5-trien-1-amine
PubChem CID171624644
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name(1E,3E)-N-[(methylideneamino)methyl]-4-morpholin-4-ylhexa-1,3,5-trien-1-amine
SMILESC=C/C(=C\C=C\NCN=C)N1CCOCC1
InChIInChI=1S/C12H19N3O/c1-3-12(5-4-6-14-11-13-2)15-7-9-16-10-8-15/h3-6,14H,1-2,7-11H2/b6-4+,12-5+
InChIKeyKKERBERWHKTQDT-ZCGKFZJYSA-N
XLogP1.15
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.15
H-Bond Donors ≤ 51
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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Related Compounds

(2E,4E)-N,2-dimethyl-5-morpholin-4-ylhepta-2,4,6-trien-1-amine
CID 143114266
1-ethyl-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazine
CID 167290609
4-penta-1,2,4-trien-3-ylmorpholine
CID 144961397
4-[(3E,5Z)-7-bromohepta-1,3,5-trien-4-yl]morpholine
CID 138711415
1-morpholin-4-yl-3-(prop-2-enylamino)propan-1-one
CID 109011993
4-[(2Z,4E)-6-methylideneocta-2,4-dien-4-yl]morpholine
CID 144607333
(1Z,3E)-1-morpholin-4-yl-N,N-dipropylpenta-1,3-dien-1-amine
CID 134923533
(E)-2-ethenyl-1-morpholin-4-ylbut-2-en-1-one
CID 10797480
(Z)-2-(morpholine-4-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile
CID 108843747
(Z)-2-morpholin-4-ylbut-2-enal
CID 11367132
N-(3-morpholin-4-yl-3-oxoprop-1-enyl)but-3-enamide
CID 139945979
but-2-enedioic acid;1-morpholin-4-ylprop-2-en-1-one
CID 158662750

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-N-[(methylideneamino)methyl]-4-morpholin-4-ylhexa-1,3,5-trien-1-amine?
The IUPAC name of (1E,3E)-N-[(methylideneamino)methyl]-4-morpholin-4-ylhexa-1,3,5-trien-1-amine (CID 171624644) is (1E,3E)-N-[(methylideneamino)methyl]-4-morpholin-4-ylhexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1E,3E)-N-[(methylideneamino)methyl]-4-morpholin-4-ylhexa-1,3,5-trien-1-amine?
The canonical SMILES for (1E,3E)-N-[(methylideneamino)methyl]-4-morpholin-4-ylhexa-1,3,5-trien-1-amine is C=C/C(=C\C=C\NCN=C)N1CCOCC1.
What is the InChIKey of (1E,3E)-N-[(methylideneamino)methyl]-4-morpholin-4-ylhexa-1,3,5-trien-1-amine?
The InChIKey is KKERBERWHKTQDT-ZCGKFZJYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-3-12(5-4-6-14-11-13-2)15-7-9-16-10-8-15/h3-6,14H,1-2,7-11H2/b6-4+,12-5+.
What are the key properties of (1E,3E)-N-[(methylideneamino)methyl]-4-morpholin-4-ylhexa-1,3,5-trien-1-amine?
(1E,3E)-N-[(methylideneamino)methyl]-4-morpholin-4-ylhexa-1,3,5-trien-1-amine has a molecular weight of 221.30 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-N-[(methylideneamino)methyl]-4-morpholin-4-ylhexa-1,3,5-trien-1-amine is sourced from PubChem (CID 171624644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).