[2-[4-(aminomethyl)-1,3-oxazol-2-yl]phenyl]methanamine;[2-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]methanamine

C22H24ClN5O2 — CID 174901363

IUPAC[2-[4-(aminomethyl)-1,3-oxazol-2-yl]phenyl]methanamine;[2-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]methanamine
SMILESNCc1ccccc1-c1nc(CCl)co1.NCc1coc(-c2ccccc2CN)n1
InChIInChI=1S/C11H11ClN2O.C11H13N3O/c12-5-9-7-15-11(14-9)10-4-2-1-3-8(10)6-13;12-5-8-3-1-2-4-10(8)11-14-9(6-13)7-15-11/h1-4,7H,5-6,13H2;1-4,7H,5-6,12-13H2
InChIKeyNHSZAEZMUTZYMT-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.80
Rot. Bonds6

About [2-[4-(aminomethyl)-1,3-oxazol-2-yl]phenyl]methanamine;[2-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]methanamine

[2-[4-(aminomethyl)-1,3-oxazol-2-yl]phenyl]methanamine;[2-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]methanamine (PubChem CID 174901363) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is [2-[4-(aminomethyl)-1,3-oxazol-2-yl]phenyl]methanamine;[2-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]methanamine.

Molecular Properties

Compound Name[2-[4-(aminomethyl)-1,3-oxazol-2-yl]phenyl]methanamine;[2-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]methanamine
PubChem CID174901363
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC Name[2-[4-(aminomethyl)-1,3-oxazol-2-yl]phenyl]methanamine;[2-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]methanamine
SMILESNCc1ccccc1-c1nc(CCl)co1.NCc1coc(-c2ccccc2CN)n1
InChIInChI=1S/C11H11ClN2O.C11H13N3O/c12-5-9-7-15-11(14-9)10-4-2-1-3-8(10)6-13;12-5-8-3-1-2-4-10(8)11-14-9(6-13)7-15-11/h1-4,7H,5-6,13H2;1-4,7H,5-6,12-13H2
InChIKeyNHSZAEZMUTZYMT-UHFFFAOYSA-N
XLogP3.80
TPSA130.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[4-(chloromethyl)-1,3-oxazol-2-yl]ethenyl]phenyl]methanamine
CID 174448574
4-(chloromethyl)-2-(9-chlorophenazin-1-yl)-1,3-oxazole
CID 174979017
2-(9-bromophenazin-1-yl)-4-(chloromethyl)-1,3-oxazole
CID 174979883
2-[2-(4-methyl-1,3-oxazol-2-yl)phenyl]ethanamine
CID 115022622
4-(chloromethyl)-2-(3-methyl-2-nitrophenyl)-1,3-oxazole
CID 54887697
3-[4-(chloromethyl)-1,3-oxazol-2-yl]-2-(difluoromethoxy)phenol
CID 175913663
2-(2-bromo-4-chlorophenyl)-4-(chloromethyl)-1,3-oxazole
CID 107991092
[2-(4-bromo-2-chlorophenyl)-1,3-oxazol-4-yl]methanamine
CID 65289102
4-(chloromethyl)-2-(2-chloro-4-methylphenyl)-1,3-oxazole
CID 106862629
4-(chloromethyl)-2-thiophen-2-yl-1,3-oxazole
CID 2529531
[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
CID 68946909
2-(5-bromo-2-methylphenyl)-4-(chloromethyl)-1,3-oxazole
CID 65311925

Frequently Asked Questions

What is the IUPAC name of [2-[4-(aminomethyl)-1,3-oxazol-2-yl]phenyl]methanamine;[2-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]methanamine?
The IUPAC name of [2-[4-(aminomethyl)-1,3-oxazol-2-yl]phenyl]methanamine;[2-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]methanamine (CID 174901363) is [2-[4-(aminomethyl)-1,3-oxazol-2-yl]phenyl]methanamine;[2-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]methanamine.
What is the SMILES notation for [2-[4-(aminomethyl)-1,3-oxazol-2-yl]phenyl]methanamine;[2-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]methanamine?
The canonical SMILES for [2-[4-(aminomethyl)-1,3-oxazol-2-yl]phenyl]methanamine;[2-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]methanamine is NCc1ccccc1-c1nc(CCl)co1.NCc1coc(-c2ccccc2CN)n1.
What is the InChIKey of [2-[4-(aminomethyl)-1,3-oxazol-2-yl]phenyl]methanamine;[2-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]methanamine?
The InChIKey is NHSZAEZMUTZYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O.C11H13N3O/c12-5-9-7-15-11(14-9)10-4-2-1-3-8(10)6-13;12-5-8-3-1-2-4-10(8)11-14-9(6-13)7-15-11/h1-4,7H,5-6,13H2;1-4,7H,5-6,12-13H2.
What are the key properties of [2-[4-(aminomethyl)-1,3-oxazol-2-yl]phenyl]methanamine;[2-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]methanamine?
[2-[4-(aminomethyl)-1,3-oxazol-2-yl]phenyl]methanamine;[2-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]methanamine has a molecular weight of 425.92 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(aminomethyl)-1,3-oxazol-2-yl]phenyl]methanamine;[2-[4-(chloromethyl)-1,3-oxazol-2-yl]phenyl]methanamine is sourced from PubChem (CID 174901363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).