(E)-3-[2-amino-4-(aminomethyl)phenyl]-1-(cyclobutylmethylamino)-2-methylprop-2-ene-1,1-diol;methane

C17H29N3O2 — CID 156748843

IUPAC(E)-3-[2-amino-4-(aminomethyl)phenyl]-1-(cyclobutylmethylamino)-2-methylprop-2-ene-1,1-diol;methane
SMILESC.C/C(=C\c1ccc(CN)cc1N)C(O)(O)NCC1CCC1
InChIInChI=1S/C16H25N3O2.CH4/c1-11(16(20,21)19-10-12-3-2-4-12)7-14-6-5-13(9-17)8-15(14)18;/h5-8,12,19-21H,2-4,9-10,17-18H2,1H3;1H4/b11-7+;
InChIKeyMMYNDLFHXSYNCV-RVDQCCQOSA-N
MW307.44 g/mol
LogP1.79
Rot. Bonds6

About (E)-3-[2-amino-4-(aminomethyl)phenyl]-1-(cyclobutylmethylamino)-2-methylprop-2-ene-1,1-diol;methane

(E)-3-[2-amino-4-(aminomethyl)phenyl]-1-(cyclobutylmethylamino)-2-methylprop-2-ene-1,1-diol;methane (PubChem CID 156748843) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is (E)-3-[2-amino-4-(aminomethyl)phenyl]-1-(cyclobutylmethylamino)-2-methylprop-2-ene-1,1-diol;methane.

Molecular Properties

Compound Name(E)-3-[2-amino-4-(aminomethyl)phenyl]-1-(cyclobutylmethylamino)-2-methylprop-2-ene-1,1-diol;methane
PubChem CID156748843
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name(E)-3-[2-amino-4-(aminomethyl)phenyl]-1-(cyclobutylmethylamino)-2-methylprop-2-ene-1,1-diol;methane
SMILESC.C/C(=C\c1ccc(CN)cc1N)C(O)(O)NCC1CCC1
InChIInChI=1S/C16H25N3O2.CH4/c1-11(16(20,21)19-10-12-3-2-4-12)7-14-6-5-13(9-17)8-15(14)18;/h5-8,12,19-21H,2-4,9-10,17-18H2,1H3;1H4/b11-7+;
InChIKeyMMYNDLFHXSYNCV-RVDQCCQOSA-N
XLogP1.79
TPSA104.53 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-amino-4-(aminomethyl)phenyl]-1-(cyclobutylmethylamino)-2-methylprop-2-ene-1,1-diol;methane?
The IUPAC name of (E)-3-[2-amino-4-(aminomethyl)phenyl]-1-(cyclobutylmethylamino)-2-methylprop-2-ene-1,1-diol;methane (CID 156748843) is (E)-3-[2-amino-4-(aminomethyl)phenyl]-1-(cyclobutylmethylamino)-2-methylprop-2-ene-1,1-diol;methane.
What is the SMILES notation for (E)-3-[2-amino-4-(aminomethyl)phenyl]-1-(cyclobutylmethylamino)-2-methylprop-2-ene-1,1-diol;methane?
The canonical SMILES for (E)-3-[2-amino-4-(aminomethyl)phenyl]-1-(cyclobutylmethylamino)-2-methylprop-2-ene-1,1-diol;methane is C.C/C(=C\c1ccc(CN)cc1N)C(O)(O)NCC1CCC1.
What is the InChIKey of (E)-3-[2-amino-4-(aminomethyl)phenyl]-1-(cyclobutylmethylamino)-2-methylprop-2-ene-1,1-diol;methane?
The InChIKey is MMYNDLFHXSYNCV-RVDQCCQOSA-N. The full InChI is InChI=1S/C16H25N3O2.CH4/c1-11(16(20,21)19-10-12-3-2-4-12)7-14-6-5-13(9-17)8-15(14)18;/h5-8,12,19-21H,2-4,9-10,17-18H2,1H3;1H4/b11-7+;.
What are the key properties of (E)-3-[2-amino-4-(aminomethyl)phenyl]-1-(cyclobutylmethylamino)-2-methylprop-2-ene-1,1-diol;methane?
(E)-3-[2-amino-4-(aminomethyl)phenyl]-1-(cyclobutylmethylamino)-2-methylprop-2-ene-1,1-diol;methane has a molecular weight of 307.44 g/mol, XLogP of 1.79, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-amino-4-(aminomethyl)phenyl]-1-(cyclobutylmethylamino)-2-methylprop-2-ene-1,1-diol;methane is sourced from PubChem (CID 156748843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).