2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde

C13H17Cl2NO3 — CID 131739265

IUPAC2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde
SMILESC=O.O=C(O)Cc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C12H15Cl2NO2.CH2O/c13-5-7-15(8-6-14)11-3-1-10(2-4-11)9-12(16)17;1-2/h1-4H,5-9H2,(H,16,17);1H2
InChIKeyKZNUQOVHIRGVGP-UHFFFAOYSA-N
MW306.19 g/mol
LogP2.41
Rot. Bonds7

About 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde

2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde (PubChem CID 131739265) has the molecular formula C13H17Cl2NO3 and a molecular weight of 306.19 g/mol. Its IUPAC name is 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde.

Molecular Properties

Compound Name2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde
PubChem CID131739265
Molecular FormulaC13H17Cl2NO3
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC Name2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde
SMILESC=O.O=C(O)Cc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C12H15Cl2NO2.CH2O/c13-5-7-15(8-6-14)11-3-1-10(2-4-11)9-12(16)17;1-2/h1-4H,5-9H2,(H,16,17);1H2
InChIKeyKZNUQOVHIRGVGP-UHFFFAOYSA-N
XLogP2.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one
CID 54160856
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide
CID 68943656
4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid
CID 95532683
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride
CID 24832839
3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid
CID 102330963
3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid
CID 10086412
2-[4-[bis(2-chloroethyl)amino]phenyl]-N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetamide
CID 158072926
4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid
CID 20702687
2-[4-[bis(2-chloroethyl)carbamoyloxy]phenyl]acetic acid
CID 21271939
formaldehyde;2-phenylacetic acid
CID 70638018
(2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 21139732

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde?
The IUPAC name of 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde (CID 131739265) is 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde.
What is the SMILES notation for 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde?
The canonical SMILES for 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde is C=O.O=C(O)Cc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde?
The InChIKey is KZNUQOVHIRGVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2.CH2O/c13-5-7-15(8-6-14)11-3-1-10(2-4-11)9-12(16)17;1-2/h1-4H,5-9H2,(H,16,17);1H2.
What are the key properties of 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde?
2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde has a molecular weight of 306.19 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde is sourced from PubChem (CID 131739265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).