2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanal;methanol

C14H22Cl2N2O2 — CID 145293731

IUPAC2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanal;methanol
SMILESCO.NC(C=O)Cc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C13H18Cl2N2O.CH4O/c14-5-7-17(8-6-15)13-3-1-11(2-4-13)9-12(16)10-18;1-2/h1-4,10,12H,5-9,16H2;2H,1H3
InChIKeyJHIOVOOSRUEIGE-UHFFFAOYSA-N
MW321.25 g/mol
LogP1.65
Rot. Bonds8

About 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanal;methanol

2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanal;methanol (PubChem CID 145293731) has the molecular formula C14H22Cl2N2O2 and a molecular weight of 321.25 g/mol. Its IUPAC name is 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanal;methanol.

Molecular Properties

Compound Name2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanal;methanol
PubChem CID145293731
Molecular FormulaC14H22Cl2N2O2
Molecular Weight321.25 g/mol
Exact Mass320.11
IUPAC Name2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanal;methanol
SMILESCO.NC(C=O)Cc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C13H18Cl2N2O.CH4O/c14-5-7-17(8-6-15)13-3-1-11(2-4-13)9-12(16)10-18;1-2/h1-4,10,12H,5-9,16H2;2H,1H3
InChIKeyJHIOVOOSRUEIGE-UHFFFAOYSA-N
XLogP1.65
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
CID 21120343
ethyl 3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoate
CID 102330962
[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride
CID 24832839
1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one
CID 54160856
(2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid
CID 100964442
3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid
CID 102330963
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 66967878
potassium;(2R)-2-amino-3-(4-hydroxyphenyl)propanal;methane;tritide
CID 159455971
(2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 21139732
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane
CID 87120049
3-[4-[[(2S)-2-amino-2-chloroethyl]-(2-chloroethyl)amino]phenyl]propanoic acid
CID 10086412

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanal;methanol?
The IUPAC name of 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanal;methanol (CID 145293731) is 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanal;methanol.
What is the SMILES notation for 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanal;methanol?
The canonical SMILES for 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanal;methanol is CO.NC(C=O)Cc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanal;methanol?
The InChIKey is JHIOVOOSRUEIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O.CH4O/c14-5-7-17(8-6-15)13-3-1-11(2-4-13)9-12(16)10-18;1-2/h1-4,10,12H,5-9,16H2;2H,1H3.
What are the key properties of 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanal;methanol?
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanal;methanol has a molecular weight of 321.25 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanal;methanol is sourced from PubChem (CID 145293731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).