N-[3-(2,5-dimethoxyphenyl)propyl]-1,3-benzoxazol-2-amine

C18H20N2O3 — CID 133405981

IUPACN-[3-(2,5-dimethoxyphenyl)propyl]-1,3-benzoxazol-2-amine
SMILESCOc1ccc(OC)c(CCCNc2nc3ccccc3o2)c1
InChIInChI=1S/C18H20N2O3/c1-21-14-9-10-16(22-2)13(12-14)6-5-11-19-18-20-15-7-3-4-8-17(15)23-18/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,19,20)
InChIKeyOMUHITLJCBQOCR-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.89
Rot. Bonds7

About N-[3-(2,5-dimethoxyphenyl)propyl]-1,3-benzoxazol-2-amine

N-[3-(2,5-dimethoxyphenyl)propyl]-1,3-benzoxazol-2-amine (PubChem CID 133405981) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is N-[3-(2,5-dimethoxyphenyl)propyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[3-(2,5-dimethoxyphenyl)propyl]-1,3-benzoxazol-2-amine
PubChem CID133405981
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC NameN-[3-(2,5-dimethoxyphenyl)propyl]-1,3-benzoxazol-2-amine
SMILESCOc1ccc(OC)c(CCCNc2nc3ccccc3o2)c1
InChIInChI=1S/C18H20N2O3/c1-21-14-9-10-16(22-2)13(12-14)6-5-11-19-18-20-15-7-3-4-8-17(15)23-18/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,19,20)
InChIKeyOMUHITLJCBQOCR-UHFFFAOYSA-N
XLogP3.89
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-2-amine
CID 60715920
N-[(6-methoxynaphthalen-2-yl)methyl]-1,3-benzoxazol-2-amine
CID 36597653
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-2-amine
CID 133275381
N-(1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 60980989
N-[2-[(3-methoxyphenyl)methoxy]ethyl]-1,3-benzoxazol-2-amine
CID 133390192
2-[(6-methoxy-1,3-benzoxazol-2-yl)amino]ethanol
CID 146454064
N-propyl-1,3-benzoxazol-2-amine
CID 584386
N-(4-chlorobutyl)-1,3-benzoxazol-2-amine
CID 106845081
methyl 3-(1,3-benzoxazol-2-ylamino)propanoate
CID 47277708
N-[3-(2,5-dimethoxyphenyl)propyl]-4-methylpyrimidin-2-amine
CID 133405983
N'-(1,3-benzoxazol-2-yl)pentane-1,5-diamine
CID 107323559
N-(1,3-benzoxazol-2-ylmethyl)-N-[(2,5-dimethoxyphenyl)methyl]cyclopropanamine
CID 34980983

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethoxyphenyl)propyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[3-(2,5-dimethoxyphenyl)propyl]-1,3-benzoxazol-2-amine (CID 133405981) is N-[3-(2,5-dimethoxyphenyl)propyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[3-(2,5-dimethoxyphenyl)propyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[3-(2,5-dimethoxyphenyl)propyl]-1,3-benzoxazol-2-amine is COc1ccc(OC)c(CCCNc2nc3ccccc3o2)c1.
What is the InChIKey of N-[3-(2,5-dimethoxyphenyl)propyl]-1,3-benzoxazol-2-amine?
The InChIKey is OMUHITLJCBQOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-21-14-9-10-16(22-2)13(12-14)6-5-11-19-18-20-15-7-3-4-8-17(15)23-18/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,19,20).
What are the key properties of N-[3-(2,5-dimethoxyphenyl)propyl]-1,3-benzoxazol-2-amine?
N-[3-(2,5-dimethoxyphenyl)propyl]-1,3-benzoxazol-2-amine has a molecular weight of 312.37 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dimethoxyphenyl)propyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 133405981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).