3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid;ethane

C16H26Cl2N2O3 — CID 145252014

IUPAC3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid;ethane
SMILESCC.NC(COc1ccc(N(CCCl)CCCl)cc1)CC(=O)O
InChIInChI=1S/C14H20Cl2N2O3.C2H6/c15-5-7-18(8-6-16)12-1-3-13(4-2-12)21-10-11(17)9-14(19)20;1-2/h1-4,11H,5-10,17H2,(H,19,20);1-2H3
InChIKeyKFXNTXOREIDWPR-UHFFFAOYSA-N
MW365.30 g/mol
LogP3.18
Rot. Bonds10

About 3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid;ethane

3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid;ethane (PubChem CID 145252014) has the molecular formula C16H26Cl2N2O3 and a molecular weight of 365.30 g/mol. Its IUPAC name is 3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid;ethane.

Molecular Properties

Compound Name3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid;ethane
PubChem CID145252014
Molecular FormulaC16H26Cl2N2O3
Molecular Weight365.30 g/mol
Exact Mass364.13
IUPAC Name3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid;ethane
SMILESCC.NC(COc1ccc(N(CCCl)CCCl)cc1)CC(=O)O
InChIInChI=1S/C14H20Cl2N2O3.C2H6/c15-5-7-18(8-6-16)12-1-3-13(4-2-12)21-10-11(17)9-14(19)20;1-2/h1-4,11H,5-10,17H2,(H,19,20);1-2H3
InChIKeyKFXNTXOREIDWPR-UHFFFAOYSA-N
XLogP3.18
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid
CID 126511033
(3R)-4-[4-[bis(2-chloroethyl)amino]phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511028
(3S)-3-amino-4-[2-[bis(2-chloroethyl)amino]phenoxy]butanoic acid
CID 118276548
3-amino-3-[4-[2-chloroethyl(propyl)amino]phenyl]propanoic acid
CID 59189683
1-[4-[bis(2-chloroethyl)amino]phenoxy]butan-2-one
CID 169189487
(3S)-3-amino-4-[5-[bis(2-chloroethyl)amino]-2-methoxycarbonylphenyl]butanoic acid
CID 126510912
3-amino-4-[3-(dimethylamino)phenoxy]butanoic acid
CID 112511325
(3R)-3-amino-4-[5-[2-chloroethyl(propyl)amino]-2-methylphenyl]butanoic acid
CID 170364791
[4-[bis(2-chloroethyl)amino]phenyl]-(4-butoxyphenyl)methanone
CID 23343318
4-butoxy-N,N-bis(2-chloroethyl)aniline;hydrochloride
CID 23620080
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
3-amino-4-quinolin-6-yloxybutanoic acid
CID 82130669

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid;ethane?
The IUPAC name of 3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid;ethane (CID 145252014) is 3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid;ethane.
What is the SMILES notation for 3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid;ethane?
The canonical SMILES for 3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid;ethane is CC.NC(COc1ccc(N(CCCl)CCCl)cc1)CC(=O)O.
What is the InChIKey of 3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid;ethane?
The InChIKey is KFXNTXOREIDWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2O3.C2H6/c15-5-7-18(8-6-16)12-1-3-13(4-2-12)21-10-11(17)9-14(19)20;1-2/h1-4,11H,5-10,17H2,(H,19,20);1-2H3.
What are the key properties of 3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid;ethane?
3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid;ethane has a molecular weight of 365.30 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-[bis(2-chloroethyl)amino]phenoxy]butanoic acid;ethane is sourced from PubChem (CID 145252014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).