[3-chloro-4-(3-methylbutoxy)phenyl]methyl-(diaminomethylidene)azanium;hydrogen sulfate

C13H22ClN3O5S — CID 44661962

IUPAC[3-chloro-4-(3-methylbutoxy)phenyl]methyl-(diaminomethylidene)azanium;hydrogen sulfate
SMILESCC(C)CCOc1ccc(C[NH+]=C(N)N)cc1Cl.O=S(=O)([O-])O
InChIInChI=1S/C13H20ClN3O.H2O4S/c1-9(2)5-6-18-12-4-3-10(7-11(12)14)8-17-13(15)16;1-5(2,3)4/h3-4,7,9H,5-6,8H2,1-2H3,(H4,15,16,17);(H2,1,2,3,4)
InChIKeyCOOFMMFUWYLRFE-UHFFFAOYSA-N
MW367.86 g/mol
LogP-0.38
Rot. Bonds6

About [3-chloro-4-(3-methylbutoxy)phenyl]methyl-(diaminomethylidene)azanium;hydrogen sulfate

[3-chloro-4-(3-methylbutoxy)phenyl]methyl-(diaminomethylidene)azanium;hydrogen sulfate (PubChem CID 44661962) has the molecular formula C13H22ClN3O5S and a molecular weight of 367.86 g/mol. Its IUPAC name is [3-chloro-4-(3-methylbutoxy)phenyl]methyl-(diaminomethylidene)azanium;hydrogen sulfate.

Molecular Properties

Compound Name[3-chloro-4-(3-methylbutoxy)phenyl]methyl-(diaminomethylidene)azanium;hydrogen sulfate
PubChem CID44661962
Molecular FormulaC13H22ClN3O5S
Molecular Weight367.86 g/mol
Exact Mass367.10
IUPAC Name[3-chloro-4-(3-methylbutoxy)phenyl]methyl-(diaminomethylidene)azanium;hydrogen sulfate
SMILESCC(C)CCOc1ccc(C[NH+]=C(N)N)cc1Cl.O=S(=O)([O-])O
InChIInChI=1S/C13H20ClN3O.H2O4S/c1-9(2)5-6-18-12-4-3-10(7-11(12)14)8-17-13(15)16;1-5(2,3)4/h3-4,7,9H,5-6,8H2,1-2H3,(H4,15,16,17);(H2,1,2,3,4)
InChIKeyCOOFMMFUWYLRFE-UHFFFAOYSA-N
XLogP-0.38
TPSA152.67 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

1-(4-Butoxy-3-chlorobenzyl)guanidine
CID 540364
2-[(3-Chloro-4-methoxyphenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 12224379
1-Carbamimidamido-N-[(3-chloro-4-ethoxyphenyl)methyl]methanimidamide hydrochloride
CID 11957305
3-Chloro-4-(1-methylethoxy)benzenemethanamine
CID 12224369
1-Carbamimidamido-N-{[3-chloro-4-(2-methylpropoxy)phenyl]methyl}methanimidamide hydrochloride
CID 12005616
N-[3-(3-Chloro-4-propoxy-phenyl)-propyl]-guanidine
CID 12277695
1-carbamimidamido-N-{2-[3-chloro-4-(propan-2-yloxy)phenyl]ethyl}methanimidamide hydrochloride
CID 16192763
2-[(3-Chloro-4-propan-2-yloxyphenyl)methyl]-1-(diaminomethylidene)guanidine
CID 1941265
1-(3-Chloro-4-Propoxyphenyl)methanamine
CID 12224367
(3-Chloro-4-cyclopentyloxyphenyl)methanamine
CID 57656537
2-[2-(3-Chloro-4-propan-2-yloxyphenyl)ethyl]-1-(diaminomethylidene)guanidine
CID 2896331
(3-Chloro-4-propoxyphenyl)methanamine;hydrochloride
CID 12224368

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(3-methylbutoxy)phenyl]methyl-(diaminomethylidene)azanium;hydrogen sulfate?
The IUPAC name of [3-chloro-4-(3-methylbutoxy)phenyl]methyl-(diaminomethylidene)azanium;hydrogen sulfate (CID 44661962) is [3-chloro-4-(3-methylbutoxy)phenyl]methyl-(diaminomethylidene)azanium;hydrogen sulfate.
What is the SMILES notation for [3-chloro-4-(3-methylbutoxy)phenyl]methyl-(diaminomethylidene)azanium;hydrogen sulfate?
The canonical SMILES for [3-chloro-4-(3-methylbutoxy)phenyl]methyl-(diaminomethylidene)azanium;hydrogen sulfate is CC(C)CCOc1ccc(C[NH+]=C(N)N)cc1Cl.O=S(=O)([O-])O.
What is the InChIKey of [3-chloro-4-(3-methylbutoxy)phenyl]methyl-(diaminomethylidene)azanium;hydrogen sulfate?
The InChIKey is COOFMMFUWYLRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O.H2O4S/c1-9(2)5-6-18-12-4-3-10(7-11(12)14)8-17-13(15)16;1-5(2,3)4/h3-4,7,9H,5-6,8H2,1-2H3,(H4,15,16,17);(H2,1,2,3,4).
What are the key properties of [3-chloro-4-(3-methylbutoxy)phenyl]methyl-(diaminomethylidene)azanium;hydrogen sulfate?
[3-chloro-4-(3-methylbutoxy)phenyl]methyl-(diaminomethylidene)azanium;hydrogen sulfate has a molecular weight of 367.86 g/mol, XLogP of -0.38, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(3-methylbutoxy)phenyl]methyl-(diaminomethylidene)azanium;hydrogen sulfate is sourced from PubChem (CID 44661962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).