amino-[[(1E)-3-chloro-1-methoxybuta-1,3-dienyl]-methylamino]methanol

C7H13ClN2O2 — CID 167287153

IUPACamino-[[(1E)-3-chloro-1-methoxybuta-1,3-dienyl]-methylamino]methanol
SMILESC=C(Cl)/C=C(/OC)N(C)C(N)O
InChIInChI=1S/C7H13ClN2O2/c1-5(8)4-6(12-3)10(2)7(9)11/h4,7,11H,1,9H2,2-3H3/b6-4+
InChIKeyLRKMFWGIHCZWOH-GQCTYLIASA-N
MW192.65 g/mol
LogP0.39
Rot. Bonds4

About amino-[[(1E)-3-chloro-1-methoxybuta-1,3-dienyl]-methylamino]methanol

amino-[[(1E)-3-chloro-1-methoxybuta-1,3-dienyl]-methylamino]methanol (PubChem CID 167287153) has the molecular formula C7H13ClN2O2 and a molecular weight of 192.65 g/mol. Its IUPAC name is amino-[[(1E)-3-chloro-1-methoxybuta-1,3-dienyl]-methylamino]methanol.

Molecular Properties

Compound Nameamino-[[(1E)-3-chloro-1-methoxybuta-1,3-dienyl]-methylamino]methanol
PubChem CID167287153
Molecular FormulaC7H13ClN2O2
Molecular Weight192.65 g/mol
Exact Mass192.07
IUPAC Nameamino-[[(1E)-3-chloro-1-methoxybuta-1,3-dienyl]-methylamino]methanol
SMILESC=C(Cl)/C=C(/OC)N(C)C(N)O
InChIInChI=1S/C7H13ClN2O2/c1-5(8)4-6(12-3)10(2)7(9)11/h4,7,11H,1,9H2,2-3H3/b6-4+
InChIKeyLRKMFWGIHCZWOH-GQCTYLIASA-N
XLogP0.39
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.65
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3E)-5-chloro-3-methoxy-2-methylhexa-1,3,5-triene;ethane
CID 144678723
amino-[methyl(methylamino)amino]methanol
CID 140976107
1-chloro-1-methoxyethene
CID 20553412
(3E,5Z)-2-chloro-4-methoxyocta-1,3,5,7-tetraene
CID 89328698
(3E)-4-chloro-5-methoxyhexa-3,5-dien-2-ol
CID 167199503
(2E,4E)-5-chloro-6-methoxyhepta-2,4,6-trien-3-amine
CID 143085247
(3E)-3,5-dimethoxy-2-methylidenehexa-3,5-dien-1-amine;ethane
CID 142423701
2-N,2-N-dimethylbut-1-ene-2,3-diamine
CID 123414251
(2E)-4-chloro-2-methylpenta-2,4-dienamide
CID 88966274
(1Z,3E)-3-bromo-5-chlorohexa-1,3,5-trien-1-amine
CID 87945916
(3Z,5Z)-2-chloro-4,5-dimethylhepta-1,3,5-triene
CID 143318485
(3Z)-5-chloro-2,3-dimethylhexa-1,3,5-triene;ethane
CID 143320084

Frequently Asked Questions

What is the IUPAC name of amino-[[(1E)-3-chloro-1-methoxybuta-1,3-dienyl]-methylamino]methanol?
The IUPAC name of amino-[[(1E)-3-chloro-1-methoxybuta-1,3-dienyl]-methylamino]methanol (CID 167287153) is amino-[[(1E)-3-chloro-1-methoxybuta-1,3-dienyl]-methylamino]methanol.
What is the SMILES notation for amino-[[(1E)-3-chloro-1-methoxybuta-1,3-dienyl]-methylamino]methanol?
The canonical SMILES for amino-[[(1E)-3-chloro-1-methoxybuta-1,3-dienyl]-methylamino]methanol is C=C(Cl)/C=C(/OC)N(C)C(N)O.
What is the InChIKey of amino-[[(1E)-3-chloro-1-methoxybuta-1,3-dienyl]-methylamino]methanol?
The InChIKey is LRKMFWGIHCZWOH-GQCTYLIASA-N. The full InChI is InChI=1S/C7H13ClN2O2/c1-5(8)4-6(12-3)10(2)7(9)11/h4,7,11H,1,9H2,2-3H3/b6-4+.
What are the key properties of amino-[[(1E)-3-chloro-1-methoxybuta-1,3-dienyl]-methylamino]methanol?
amino-[[(1E)-3-chloro-1-methoxybuta-1,3-dienyl]-methylamino]methanol has a molecular weight of 192.65 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[[(1E)-3-chloro-1-methoxybuta-1,3-dienyl]-methylamino]methanol is sourced from PubChem (CID 167287153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).