N-[4-[(4-aminophenyl)methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine

C19H22N2O2 — CID 139804118

IUPACN-[4-[(4-aminophenyl)methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine
SMILESCC1(N(c2ccc(Cc3ccc(N)cc3)cc2)C2(C)CO2)CO1
InChIInChI=1S/C19H22N2O2/c1-18(12-22-18)21(19(2)13-23-19)17-9-5-15(6-10-17)11-14-3-7-16(20)8-4-14/h3-10H,11-13,20H2,1-2H3
InChIKeyMUTQDURHZCXMOV-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.16
Rot. Bonds5

About N-[4-[(4-aminophenyl)methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine

N-[4-[(4-aminophenyl)methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine (PubChem CID 139804118) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is N-[4-[(4-aminophenyl)methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine.

Molecular Properties

Compound NameN-[4-[(4-aminophenyl)methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine
PubChem CID139804118
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC NameN-[4-[(4-aminophenyl)methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine
SMILESCC1(N(c2ccc(Cc3ccc(N)cc3)cc2)C2(C)CO2)CO1
InChIInChI=1S/C19H22N2O2/c1-18(12-22-18)21(19(2)13-23-19)17-9-5-15(6-10-17)11-14-3-7-16(20)8-4-14/h3-10H,11-13,20H2,1-2H3
InChIKeyMUTQDURHZCXMOV-UHFFFAOYSA-N
XLogP3.16
TPSA54.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-[bis(2-methyloxiran-2-yl)amino]phenyl]methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine
CID 88588349
4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
4-[(4-aminophenyl)methyl]aniline;methane
CID 141439099
4-[(4-aminophenyl)methyl]aniline;hydrazine
CID 70467747
4-[(4-ethylphenyl)methyl]aniline
CID 39242922
4-(4-aminophenyl)aniline;4-[(4-aminophenyl)methyl]aniline
CID 22262965
4-[(4-aminophenyl)methyl]benzene-1,2-diamine
CID 22022535
4-[(4-tert-butylphenyl)methyl]aniline
CID 12587648
4-[[4-(phosphanylamino)phenyl]methyl]aniline
CID 22892086
5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine
CID 3020827
4-[(4-aminophenyl)methyl]aniline;4-[2-(4-aminophenyl)propan-2-yl]aniline
CID 160813980
4-[[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
CID 7567

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-aminophenyl)methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine?
The IUPAC name of N-[4-[(4-aminophenyl)methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine (CID 139804118) is N-[4-[(4-aminophenyl)methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine.
What is the SMILES notation for N-[4-[(4-aminophenyl)methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine?
The canonical SMILES for N-[4-[(4-aminophenyl)methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine is CC1(N(c2ccc(Cc3ccc(N)cc3)cc2)C2(C)CO2)CO1.
What is the InChIKey of N-[4-[(4-aminophenyl)methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine?
The InChIKey is MUTQDURHZCXMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-18(12-22-18)21(19(2)13-23-19)17-9-5-15(6-10-17)11-14-3-7-16(20)8-4-14/h3-10H,11-13,20H2,1-2H3.
What are the key properties of N-[4-[(4-aminophenyl)methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine?
N-[4-[(4-aminophenyl)methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine has a molecular weight of 310.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-aminophenyl)methyl]phenyl]-2-methyl-N-(2-methyloxiran-2-yl)oxiran-2-amine is sourced from PubChem (CID 139804118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).