N'-(1,3-benzoxazol-2-yl)-N-[(2,4-dichlorophenyl)methyl]propane-1,3-diamine

C17H17Cl2N3O — CID 70693739

IUPACN'-(1,3-benzoxazol-2-yl)-N-[(2,4-dichlorophenyl)methyl]propane-1,3-diamine
SMILESClc1ccc(CNCCCNc2nc3ccccc3o2)c(Cl)c1
InChIInChI=1S/C17H17Cl2N3O/c18-13-7-6-12(14(19)10-13)11-20-8-3-9-21-17-22-15-4-1-2-5-16(15)23-17/h1-2,4-7,10,20H,3,8-9,11H2,(H,21,22)
InChIKeyPLEBZGXKFNGAFZ-UHFFFAOYSA-N
MW350.25 g/mol
LogP4.73
Rot. Bonds7

About N'-(1,3-benzoxazol-2-yl)-N-[(2,4-dichlorophenyl)methyl]propane-1,3-diamine

N'-(1,3-benzoxazol-2-yl)-N-[(2,4-dichlorophenyl)methyl]propane-1,3-diamine (PubChem CID 70693739) has the molecular formula C17H17Cl2N3O and a molecular weight of 350.25 g/mol. Its IUPAC name is N'-(1,3-benzoxazol-2-yl)-N-[(2,4-dichlorophenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-(1,3-benzoxazol-2-yl)-N-[(2,4-dichlorophenyl)methyl]propane-1,3-diamine
PubChem CID70693739
Molecular FormulaC17H17Cl2N3O
Molecular Weight350.25 g/mol
Exact Mass349.07
IUPAC NameN'-(1,3-benzoxazol-2-yl)-N-[(2,4-dichlorophenyl)methyl]propane-1,3-diamine
SMILESClc1ccc(CNCCCNc2nc3ccccc3o2)c(Cl)c1
InChIInChI=1S/C17H17Cl2N3O/c18-13-7-6-12(14(19)10-13)11-20-8-3-9-21-17-22-15-4-1-2-5-16(15)23-17/h1-2,4-7,10,20H,3,8-9,11H2,(H,21,22)
InChIKeyPLEBZGXKFNGAFZ-UHFFFAOYSA-N
XLogP4.73
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzoxazol-2-ylamino)butyl]formamide
CID 87717718
N-(1,3-benzoxazol-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 60980989
N-propyl-1,3-benzoxazol-2-amine
CID 584386
3-(1,3-benzoxazol-2-yl)-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 9427574
N'-(6-chloro-1,3-benzoxazol-2-yl)ethane-1,2-diamine
CID 83835155
N-[(2,4-dichlorophenyl)methyl]-3-phenylpropan-1-amine
CID 30053289
N-(5-methylhexyl)-1,3-benzoxazol-2-amine
CID 79003498
N-[(3,4-dichlorophenyl)methyl]-N'-(6-methoxy-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 70691660
N-[(2,4-dichlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115733095
N-(7-methyloctyl)-1,3-benzoxazol-2-amine
CID 107816169
N-[(5-bromo-2-fluorophenyl)methyl]-1,3-benzoxazol-2-amine
CID 47184777
N-[(2-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)methanamine
CID 4715652

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzoxazol-2-yl)-N-[(2,4-dichlorophenyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-(1,3-benzoxazol-2-yl)-N-[(2,4-dichlorophenyl)methyl]propane-1,3-diamine (CID 70693739) is N'-(1,3-benzoxazol-2-yl)-N-[(2,4-dichlorophenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-(1,3-benzoxazol-2-yl)-N-[(2,4-dichlorophenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-(1,3-benzoxazol-2-yl)-N-[(2,4-dichlorophenyl)methyl]propane-1,3-diamine is Clc1ccc(CNCCCNc2nc3ccccc3o2)c(Cl)c1.
What is the InChIKey of N'-(1,3-benzoxazol-2-yl)-N-[(2,4-dichlorophenyl)methyl]propane-1,3-diamine?
The InChIKey is PLEBZGXKFNGAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O/c18-13-7-6-12(14(19)10-13)11-20-8-3-9-21-17-22-15-4-1-2-5-16(15)23-17/h1-2,4-7,10,20H,3,8-9,11H2,(H,21,22).
What are the key properties of N'-(1,3-benzoxazol-2-yl)-N-[(2,4-dichlorophenyl)methyl]propane-1,3-diamine?
N'-(1,3-benzoxazol-2-yl)-N-[(2,4-dichlorophenyl)methyl]propane-1,3-diamine has a molecular weight of 350.25 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzoxazol-2-yl)-N-[(2,4-dichlorophenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 70693739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).