3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid;propan-2-amine

C15H24Cl2N2O2 — CID 3053406

IUPAC3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid;propan-2-amine
SMILESCC(C)N.Cc1ccc(C(=O)O)cc1N(CCCl)CCCl
InChIInChI=1S/C12H15Cl2NO2.C3H9N/c1-9-2-3-10(12(16)17)8-11(9)15(6-4-13)7-5-14;1-3(2)4/h2-3,8H,4-7H2,1H3,(H,16,17);3H,4H2,1-2H3
InChIKeyVLBHGZCPONDJSR-UHFFFAOYSA-N
MW335.28 g/mol
LogP3.33
Rot. Bonds6

About 3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid;propan-2-amine

3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid;propan-2-amine (PubChem CID 3053406) has the molecular formula C15H24Cl2N2O2 and a molecular weight of 335.28 g/mol. Its IUPAC name is 3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid;propan-2-amine.

Molecular Properties

Compound Name3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid;propan-2-amine
PubChem CID3053406
Molecular FormulaC15H24Cl2N2O2
Molecular Weight335.28 g/mol
Exact Mass334.12
IUPAC Name3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid;propan-2-amine
SMILESCC(C)N.Cc1ccc(C(=O)O)cc1N(CCCl)CCCl
InChIInChI=1S/C12H15Cl2NO2.C3H9N/c1-9-2-3-10(12(16)17)8-11(9)15(6-4-13)7-5-14;1-3(2)4/h2-3,8H,4-7H2,1H3,(H,16,17);3H,4H2,1-2H3
InChIKeyVLBHGZCPONDJSR-UHFFFAOYSA-N
XLogP3.33
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid;propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-[bis(3-methylbutyl)amino]benzoic acid
CID 107870735
3-[2-carboxyethyl(cyanomethyl)amino]-4-methylbenzoic acid
CID 82318439
3-[2-carboxyethyl(prop-2-ynyl)amino]-4-methylbenzoic acid
CID 82320259
3-[carbamoyl(sulfanyl)amino]-4-methylbenzoic acid
CID 87958788
3-(3-chloropropanoyl)-4-methylbenzoic acid
CID 82052204
2-[5-carbamoyl-N-(carboxymethyl)-2-methylanilino]acetic acid
CID 58135370
4-amino-3-(dipropylamino)benzoic acid
CID 82791278
4-[(2R)-2-aminopropyl]-3-methylbenzoic acid
CID 91048329
4-methyl-3-propan-2-ylbenzoic acid
CID 23530580
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid
CID 66510614
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzoic acid
CID 171894105

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid;propan-2-amine?
The IUPAC name of 3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid;propan-2-amine (CID 3053406) is 3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid;propan-2-amine.
What is the SMILES notation for 3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid;propan-2-amine?
The canonical SMILES for 3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid;propan-2-amine is CC(C)N.Cc1ccc(C(=O)O)cc1N(CCCl)CCCl.
What is the InChIKey of 3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid;propan-2-amine?
The InChIKey is VLBHGZCPONDJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2.C3H9N/c1-9-2-3-10(12(16)17)8-11(9)15(6-4-13)7-5-14;1-3(2)4/h2-3,8H,4-7H2,1H3,(H,16,17);3H,4H2,1-2H3.
What are the key properties of 3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid;propan-2-amine?
3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid;propan-2-amine has a molecular weight of 335.28 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid;propan-2-amine is sourced from PubChem (CID 3053406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).