[[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]-methylamino]methanol

C9H16N2O — CID 174258657

IUPAC[[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]-methylamino]methanol
SMILESC=C/C=C\C(=C)N(C)N(C)CO
InChIInChI=1S/C9H16N2O/c1-5-6-7-9(2)11(4)10(3)8-12/h5-7,12H,1-2,8H2,3-4H3/b7-6-
InChIKeyBVZFUUGOPKYCIZ-SREVYHEPSA-N
MW168.24 g/mol
LogP0.97
Rot. Bonds5

About [[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]-methylamino]methanol

[[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]-methylamino]methanol (PubChem CID 174258657) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is [[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]-methylamino]methanol.

Molecular Properties

Compound Name[[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]-methylamino]methanol
PubChem CID174258657
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name[[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]-methylamino]methanol
SMILESC=C/C=C\C(=C)N(C)N(C)CO
InChIInChI=1S/C9H16N2O/c1-5-6-7-9(2)11(4)10(3)8-12/h5-7,12H,1-2,8H2,3-4H3/b7-6-
InChIKeyBVZFUUGOPKYCIZ-SREVYHEPSA-N
XLogP0.97
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-N-methyl-N-propylhexa-1,3,5-trien-2-amine
CID 143165077
N-methyl-N-(propylideneamino)hexa-1,3,5-trien-2-amine
CID 123468656
7-methyl-5-methylideneocta-1,3-diene
CID 123347446
(3Z)-N-methyl-N-[2-(4-methylpyrrolidin-2-yl)ethyl]hexa-1,3,5-trien-2-amine
CID 167079194
(2E,3Z)-2-ethylidene-N-methyl-N-(3-methylbut-1-en-2-yl)hexa-3,5-dien-1-amine
CID 138539271
(2Z)-4-(dimethylamino)penta-2,4-dienal
CID 45087254
(3Z,8Z)-5,7-dimethylideneundeca-1,3,8,10-tetraene
CID 143096583
N-hexa-1,3,5-trien-2-yl-N-methyl-N'-(2-methylpropyl)benzenecarboximidamide
CID 123765844
(3Z)-7-methyl-5-methylideneocta-1,3,7-triene
CID 142221683
(2Z)-N,N-dimethylpenta-2,4-dienamide;ethane
CID 143678790
(3Z,7Z)-5,6-dimethylidenedeca-1,3,7,9-tetraene;methane
CID 156726265
6-methyl-5-methylidenehepta-1,3,6-triene
CID 54100301

Frequently Asked Questions

What is the IUPAC name of [[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]-methylamino]methanol?
The IUPAC name of [[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]-methylamino]methanol (CID 174258657) is [[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]-methylamino]methanol.
What is the SMILES notation for [[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]-methylamino]methanol?
The canonical SMILES for [[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]-methylamino]methanol is C=C/C=C\C(=C)N(C)N(C)CO.
What is the InChIKey of [[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]-methylamino]methanol?
The InChIKey is BVZFUUGOPKYCIZ-SREVYHEPSA-N. The full InChI is InChI=1S/C9H16N2O/c1-5-6-7-9(2)11(4)10(3)8-12/h5-7,12H,1-2,8H2,3-4H3/b7-6-.
What are the key properties of [[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]-methylamino]methanol?
[[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]-methylamino]methanol has a molecular weight of 168.24 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(3Z)-hexa-1,3,5-trien-2-yl]-methylamino]-methylamino]methanol is sourced from PubChem (CID 174258657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).