butane;methanamine;N-[1-[4-[4-(methylamino)phenyl]phenyl]ethyl]-N-(2-methylphenyl)hydroxylamine

C27H39N3O — CID 143261120

IUPACbutane;methanamine;N-[1-[4-[4-(methylamino)phenyl]phenyl]ethyl]-N-(2-methylphenyl)hydroxylamine
SMILESCCCC.CN.CNc1ccc(-c2ccc(C(C)N(O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C22H24N2O.C4H10.CH5N/c1-16-6-4-5-7-22(16)24(25)17(2)18-8-10-19(11-9-18)20-12-14-21(23-3)15-13-20;1-3-4-2;1-2/h4-15,17,23,25H,1-3H3;3-4H2,1-2H3;2H2,1H3
InChIKeyXVTSYZWMYHCYNB-UHFFFAOYSA-N
MW421.63 g/mol
LogP7.04
Rot. Bonds6

About butane;methanamine;N-[1-[4-[4-(methylamino)phenyl]phenyl]ethyl]-N-(2-methylphenyl)hydroxylamine

butane;methanamine;N-[1-[4-[4-(methylamino)phenyl]phenyl]ethyl]-N-(2-methylphenyl)hydroxylamine (PubChem CID 143261120) has the molecular formula C27H39N3O and a molecular weight of 421.63 g/mol. Its IUPAC name is butane;methanamine;N-[1-[4-[4-(methylamino)phenyl]phenyl]ethyl]-N-(2-methylphenyl)hydroxylamine.

Molecular Properties

Compound Namebutane;methanamine;N-[1-[4-[4-(methylamino)phenyl]phenyl]ethyl]-N-(2-methylphenyl)hydroxylamine
PubChem CID143261120
Molecular FormulaC27H39N3O
Molecular Weight421.63 g/mol
Exact Mass421.31
IUPAC Namebutane;methanamine;N-[1-[4-[4-(methylamino)phenyl]phenyl]ethyl]-N-(2-methylphenyl)hydroxylamine
SMILESCCCC.CN.CNc1ccc(-c2ccc(C(C)N(O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C22H24N2O.C4H10.CH5N/c1-16-6-4-5-7-22(16)24(25)17(2)18-8-10-19(11-9-18)20-12-14-21(23-3)15-13-20;1-3-4-2;1-2/h4-15,17,23,25H,1-3H3;3-4H2,1-2H3;2H2,1H3
InChIKeyXVTSYZWMYHCYNB-UHFFFAOYSA-N
XLogP7.04
TPSA61.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;methanamine;N-[1-[4-[4-(methylamino)phenyl]phenyl]ethyl]-N-(2-methylphenyl)hydroxylamine?
The IUPAC name of butane;methanamine;N-[1-[4-[4-(methylamino)phenyl]phenyl]ethyl]-N-(2-methylphenyl)hydroxylamine (CID 143261120) is butane;methanamine;N-[1-[4-[4-(methylamino)phenyl]phenyl]ethyl]-N-(2-methylphenyl)hydroxylamine.
What is the SMILES notation for butane;methanamine;N-[1-[4-[4-(methylamino)phenyl]phenyl]ethyl]-N-(2-methylphenyl)hydroxylamine?
The canonical SMILES for butane;methanamine;N-[1-[4-[4-(methylamino)phenyl]phenyl]ethyl]-N-(2-methylphenyl)hydroxylamine is CCCC.CN.CNc1ccc(-c2ccc(C(C)N(O)c3ccccc3C)cc2)cc1.
What is the InChIKey of butane;methanamine;N-[1-[4-[4-(methylamino)phenyl]phenyl]ethyl]-N-(2-methylphenyl)hydroxylamine?
The InChIKey is XVTSYZWMYHCYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O.C4H10.CH5N/c1-16-6-4-5-7-22(16)24(25)17(2)18-8-10-19(11-9-18)20-12-14-21(23-3)15-13-20;1-3-4-2;1-2/h4-15,17,23,25H,1-3H3;3-4H2,1-2H3;2H2,1H3.
What are the key properties of butane;methanamine;N-[1-[4-[4-(methylamino)phenyl]phenyl]ethyl]-N-(2-methylphenyl)hydroxylamine?
butane;methanamine;N-[1-[4-[4-(methylamino)phenyl]phenyl]ethyl]-N-(2-methylphenyl)hydroxylamine has a molecular weight of 421.63 g/mol, XLogP of 7.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;methanamine;N-[1-[4-[4-(methylamino)phenyl]phenyl]ethyl]-N-(2-methylphenyl)hydroxylamine is sourced from PubChem (CID 143261120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).