4-[bis(2-chloroethyl)amino]-3-propan-2-ylphenol

C13H19Cl2NO — CID 10683831

IUPAC4-[bis(2-chloroethyl)amino]-3-propan-2-ylphenol
SMILESCC(C)c1cc(O)ccc1N(CCCl)CCCl
InChIInChI=1S/C13H19Cl2NO/c1-10(2)12-9-11(17)3-4-13(12)16(7-5-14)8-6-15/h3-4,9-10,17H,5-8H2,1-2H3
InChIKeyVMCVQDHXYIGFCI-UHFFFAOYSA-N
MW276.21 g/mol
LogP3.80
Rot. Bonds6

About 4-[bis(2-chloroethyl)amino]-3-propan-2-ylphenol

4-[bis(2-chloroethyl)amino]-3-propan-2-ylphenol (PubChem CID 10683831) has the molecular formula C13H19Cl2NO and a molecular weight of 276.21 g/mol. Its IUPAC name is 4-[bis(2-chloroethyl)amino]-3-propan-2-ylphenol.

Molecular Properties

Compound Name4-[bis(2-chloroethyl)amino]-3-propan-2-ylphenol
PubChem CID10683831
Molecular FormulaC13H19Cl2NO
Molecular Weight276.21 g/mol
Exact Mass275.08
IUPAC Name4-[bis(2-chloroethyl)amino]-3-propan-2-ylphenol
SMILESCC(C)c1cc(O)ccc1N(CCCl)CCCl
InChIInChI=1S/C13H19Cl2NO/c1-10(2)12-9-11(17)3-4-13(12)16(7-5-14)8-6-15/h3-4,9-10,17H,5-8H2,1-2H3
InChIKeyVMCVQDHXYIGFCI-UHFFFAOYSA-N
XLogP3.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-chloroethyl)amino]-3-propan-2-ylphenol?
The IUPAC name of 4-[bis(2-chloroethyl)amino]-3-propan-2-ylphenol (CID 10683831) is 4-[bis(2-chloroethyl)amino]-3-propan-2-ylphenol.
What is the SMILES notation for 4-[bis(2-chloroethyl)amino]-3-propan-2-ylphenol?
The canonical SMILES for 4-[bis(2-chloroethyl)amino]-3-propan-2-ylphenol is CC(C)c1cc(O)ccc1N(CCCl)CCCl.
What is the InChIKey of 4-[bis(2-chloroethyl)amino]-3-propan-2-ylphenol?
The InChIKey is VMCVQDHXYIGFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO/c1-10(2)12-9-11(17)3-4-13(12)16(7-5-14)8-6-15/h3-4,9-10,17H,5-8H2,1-2H3.
What are the key properties of 4-[bis(2-chloroethyl)amino]-3-propan-2-ylphenol?
4-[bis(2-chloroethyl)amino]-3-propan-2-ylphenol has a molecular weight of 276.21 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-chloroethyl)amino]-3-propan-2-ylphenol is sourced from PubChem (CID 10683831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).