4-[bis(2-chloroethyl)amino]phenol;2-methylbenzoic acid

C18H21Cl2NO3 — CID 21116443

IUPAC4-[bis(2-chloroethyl)amino]phenol;2-methylbenzoic acid
SMILESCc1ccccc1C(=O)O.Oc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C10H13Cl2NO.C8H8O2/c11-5-7-13(8-6-12)9-1-3-10(14)4-2-9;1-6-4-2-3-5-7(6)8(9)10/h1-4,14H,5-8H2;2-5H,1H3,(H,9,10)
InChIKeyWNTYXXVYPLHBSW-UHFFFAOYSA-N
MW370.28 g/mol
LogP4.37
Rot. Bonds6

About 4-[bis(2-chloroethyl)amino]phenol;2-methylbenzoic acid

4-[bis(2-chloroethyl)amino]phenol;2-methylbenzoic acid (PubChem CID 21116443) has the molecular formula C18H21Cl2NO3 and a molecular weight of 370.28 g/mol. Its IUPAC name is 4-[bis(2-chloroethyl)amino]phenol;2-methylbenzoic acid.

Molecular Properties

Compound Name4-[bis(2-chloroethyl)amino]phenol;2-methylbenzoic acid
PubChem CID21116443
Molecular FormulaC18H21Cl2NO3
Molecular Weight370.28 g/mol
Exact Mass369.09
IUPAC Name4-[bis(2-chloroethyl)amino]phenol;2-methylbenzoic acid
SMILESCc1ccccc1C(=O)O.Oc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C10H13Cl2NO.C8H8O2/c11-5-7-13(8-6-12)9-1-3-10(14)4-2-9;1-6-4-2-3-5-7(6)8(9)10/h1-4,14H,5-8H2;2-5H,1H3,(H,9,10)
InChIKeyWNTYXXVYPLHBSW-UHFFFAOYSA-N
XLogP4.37
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]phenol;2-methylbenzoic acid?
The IUPAC name of 4-[bis(2-chloroethyl)amino]phenol;2-methylbenzoic acid (CID 21116443) is 4-[bis(2-chloroethyl)amino]phenol;2-methylbenzoic acid.
What is the SMILES notation for 4-[bis(2-chloroethyl)amino]phenol;2-methylbenzoic acid?
The canonical SMILES for 4-[bis(2-chloroethyl)amino]phenol;2-methylbenzoic acid is Cc1ccccc1C(=O)O.Oc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 4-[bis(2-chloroethyl)amino]phenol;2-methylbenzoic acid?
The InChIKey is WNTYXXVYPLHBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2NO.C8H8O2/c11-5-7-13(8-6-12)9-1-3-10(14)4-2-9;1-6-4-2-3-5-7(6)8(9)10/h1-4,14H,5-8H2;2-5H,1H3,(H,9,10).
What are the key properties of 4-[bis(2-chloroethyl)amino]phenol;2-methylbenzoic acid?
4-[bis(2-chloroethyl)amino]phenol;2-methylbenzoic acid has a molecular weight of 370.28 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-chloroethyl)amino]phenol;2-methylbenzoic acid is sourced from PubChem (CID 21116443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).