3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-nitroso-N,N-dipropylpropan-1-amine

C27H39ClN2O3 — CID 166879142

About 3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-nitroso-N,N-dipropylpropan-1-amine

3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-nitroso-N,N-dipropylpropan-1-amine (PubChem CID 166879142) has the molecular formula C27H39ClN2O3 and a molecular weight of 475.07 g/mol. Its IUPAC name is 3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-nitroso-N,N-dipropylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-nitroso-N,N-dipropylpropan-1-amine
• PubChem CID: 166879142
• Molecular Formula: C27H39ClN2O3
• Molecular Weight: 475.07 g/mol
• Exact Mass: 474.26
• IUPAC Name: 3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-nitroso-N,N-dipropylpropan-1-amine
• SMILES: CCCN(CCC)CC(COc1ccc(C(C)(C)c2ccc(OCCCCl)cc2)cc1)N=O
• InChI: InChI=1S/C27H39ClN2O3/c1-5-17-30(18-6-2)20-24(29-31)21-33-26-14-10-23(11-15-26)27(3,4)22-8-12-25(13-9-22)32-19-7-16-28/h8-15,24H,5-7,16-21H2,1-4H3
• InChIKey: JHLIOGKZHLFPDK-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.07
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-nitroso-N,N-dipropylpropan-1-amine?

The IUPAC name of 3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-nitroso-N,N-dipropylpropan-1-amine (CID 166879142) is 3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-nitroso-N,N-dipropylpropan-1-amine.

What is the SMILES notation for 3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-nitroso-N,N-dipropylpropan-1-amine?

The canonical SMILES for 3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-nitroso-N,N-dipropylpropan-1-amine is CCCN(CCC)CC(COc1ccc(C(C)(C)c2ccc(OCCCCl)cc2)cc1)N=O.

What is the InChIKey of 3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-nitroso-N,N-dipropylpropan-1-amine?

The InChIKey is JHLIOGKZHLFPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39ClN2O3/c1-5-17-30(18-6-2)20-24(29-31)21-33-26-14-10-23(11-15-26)27(3,4)22-8-12-25(13-9-22)32-19-7-16-28/h8-15,24H,5-7,16-21H2,1-4H3.

What are the key properties of 3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-nitroso-N,N-dipropylpropan-1-amine?

3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-nitroso-N,N-dipropylpropan-1-amine has a molecular weight of 475.07 g/mol, XLogP of 6.66, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-nitroso-N,N-dipropylpropan-1-amine is sourced from PubChem (CID 166879142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).