(2R)-2-[methyl-[(E)-(4-methylphenyl)methylideneamino]amino]butan-1-ol

C13H20N2O — CID 177449746

IUPAC(2R)-2-[methyl-[(E)-(4-methylphenyl)methylideneamino]amino]butan-1-ol
SMILESCC[C@H](CO)N(C)/N=C/c1ccc(C)cc1
InChIInChI=1S/C13H20N2O/c1-4-13(10-16)15(3)14-9-12-7-5-11(2)6-8-12/h5-9,13,16H,4,10H2,1-3H3/b14-9+/t13-/m1/s1
InChIKeyNFIANXYKUBCFMW-OZYJXZHSSA-N
MW220.32 g/mol
LogP2.03
Rot. Bonds5

About (2R)-2-[methyl-[(E)-(4-methylphenyl)methylideneamino]amino]butan-1-ol

(2R)-2-[methyl-[(E)-(4-methylphenyl)methylideneamino]amino]butan-1-ol (PubChem CID 177449746) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is (2R)-2-[methyl-[(E)-(4-methylphenyl)methylideneamino]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[methyl-[(E)-(4-methylphenyl)methylideneamino]amino]butan-1-ol
PubChem CID177449746
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name(2R)-2-[methyl-[(E)-(4-methylphenyl)methylideneamino]amino]butan-1-ol
SMILESCC[C@H](CO)N(C)/N=C/c1ccc(C)cc1
InChIInChI=1S/C13H20N2O/c1-4-13(10-16)15(3)14-9-12-7-5-11(2)6-8-12/h5-9,13,16H,4,10H2,1-3H3/b14-9+/t13-/m1/s1
InChIKeyNFIANXYKUBCFMW-OZYJXZHSSA-N
XLogP2.03
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[methyl-[(E)-(4-methylphenyl)methylideneamino]amino]butan-1-ol?
The IUPAC name of (2R)-2-[methyl-[(E)-(4-methylphenyl)methylideneamino]amino]butan-1-ol (CID 177449746) is (2R)-2-[methyl-[(E)-(4-methylphenyl)methylideneamino]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[methyl-[(E)-(4-methylphenyl)methylideneamino]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[methyl-[(E)-(4-methylphenyl)methylideneamino]amino]butan-1-ol is CC[C@H](CO)N(C)/N=C/c1ccc(C)cc1.
What is the InChIKey of (2R)-2-[methyl-[(E)-(4-methylphenyl)methylideneamino]amino]butan-1-ol?
The InChIKey is NFIANXYKUBCFMW-OZYJXZHSSA-N. The full InChI is InChI=1S/C13H20N2O/c1-4-13(10-16)15(3)14-9-12-7-5-11(2)6-8-12/h5-9,13,16H,4,10H2,1-3H3/b14-9+/t13-/m1/s1.
What are the key properties of (2R)-2-[methyl-[(E)-(4-methylphenyl)methylideneamino]amino]butan-1-ol?
(2R)-2-[methyl-[(E)-(4-methylphenyl)methylideneamino]amino]butan-1-ol has a molecular weight of 220.32 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[methyl-[(E)-(4-methylphenyl)methylideneamino]amino]butan-1-ol is sourced from PubChem (CID 177449746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).