2-(4-aminophenyl)acetic acid;2-[4-[bis(3-hydroxypropyl)amino]phenyl]acetic acid;3-iodopropan-1-ol

C25H37IN2O7 — CID 159794130

IUPAC2-(4-aminophenyl)acetic acid;2-[4-[bis(3-hydroxypropyl)amino]phenyl]acetic acid;3-iodopropan-1-ol
SMILESNc1ccc(CC(=O)O)cc1.O=C(O)Cc1ccc(N(CCCO)CCCO)cc1.OCCCI
InChIInChI=1S/C14H21NO4.C8H9NO2.C3H7IO/c16-9-1-7-15(8-2-10-17)13-5-3-12(4-6-13)11-14(18)19;9-7-3-1-6(2-4-7)5-8(10)11;4-2-1-3-5/h3-6,16-17H,1-2,7-11H2,(H,18,19);1-4H,5,9H2,(H,10,11);5H,1-3H2
InChIKeyNIYHYNUGTBRSNC-UHFFFAOYSA-N
MW604.48 g/mol
LogP2.58
Rot. Bonds13

About 2-(4-aminophenyl)acetic acid;2-[4-[bis(3-hydroxypropyl)amino]phenyl]acetic acid;3-iodopropan-1-ol

2-(4-aminophenyl)acetic acid;2-[4-[bis(3-hydroxypropyl)amino]phenyl]acetic acid;3-iodopropan-1-ol (PubChem CID 159794130) has the molecular formula C25H37IN2O7 and a molecular weight of 604.48 g/mol. Its IUPAC name is 2-(4-aminophenyl)acetic acid;2-[4-[bis(3-hydroxypropyl)amino]phenyl]acetic acid;3-iodopropan-1-ol.

Molecular Properties

Compound Name2-(4-aminophenyl)acetic acid;2-[4-[bis(3-hydroxypropyl)amino]phenyl]acetic acid;3-iodopropan-1-ol
PubChem CID159794130
Molecular FormulaC25H37IN2O7
Molecular Weight604.48 g/mol
Exact Mass604.16
IUPAC Name2-(4-aminophenyl)acetic acid;2-[4-[bis(3-hydroxypropyl)amino]phenyl]acetic acid;3-iodopropan-1-ol
SMILESNc1ccc(CC(=O)O)cc1.O=C(O)Cc1ccc(N(CCCO)CCCO)cc1.OCCCI
InChIInChI=1S/C14H21NO4.C8H9NO2.C3H7IO/c16-9-1-7-15(8-2-10-17)13-5-3-12(4-6-13)11-14(18)19;9-7-3-1-6(2-4-7)5-8(10)11;4-2-1-3-5/h3-6,16-17H,1-2,7-11H2,(H,18,19);1-4H,5,9H2,(H,10,11);5H,1-3H2
InChIKeyNIYHYNUGTBRSNC-UHFFFAOYSA-N
XLogP2.58
TPSA164.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.48
LogP ≤ 52.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[N-(2-carboxyethyl)-4-(carboxymethyl)anilino]butanoic acid
CID 95532683
3-[4-[bis(3-hydroxypropyl)amino]-N-(3-hydroxypropyl)anilino]propan-1-ol
CID 67533016
2-[4-amino-N-[4-[4-amino-N-(2-hydroxyethyl)anilino]butyl]anilino]ethanol;tetrahydrochloride
CID 70637275
2-[4-amino-N-(2-hydroxyethyl)anilino]ethanol
CID 67612353
2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde
CID 131739265
2-(4-aminophenyl)acetic acid;propanoic acid
CID 175478961
2-[4-[4-(dimethylamino)phenyl]phenyl]acetic acid
CID 39226143
4-[4-(dibutylamino)phenyl]aniline
CID 174369648
2-[4-(4-amino-2-chlorophenyl)phenyl]acetic acid
CID 82039332
2-[3-[4-amino-N-(2-hydroxyethyl)anilino]propylamino]ethanol;trihydrate;trihydrochloride
CID 70549305
3-[3-(aminomethyl)-N-[4-(4-aminophenyl)butyl]anilino]propan-1-ol
CID 21217870
3-[4-amino-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium dichloride
CID 70008804

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)acetic acid;2-[4-[bis(3-hydroxypropyl)amino]phenyl]acetic acid;3-iodopropan-1-ol?
The IUPAC name of 2-(4-aminophenyl)acetic acid;2-[4-[bis(3-hydroxypropyl)amino]phenyl]acetic acid;3-iodopropan-1-ol (CID 159794130) is 2-(4-aminophenyl)acetic acid;2-[4-[bis(3-hydroxypropyl)amino]phenyl]acetic acid;3-iodopropan-1-ol.
What is the SMILES notation for 2-(4-aminophenyl)acetic acid;2-[4-[bis(3-hydroxypropyl)amino]phenyl]acetic acid;3-iodopropan-1-ol?
The canonical SMILES for 2-(4-aminophenyl)acetic acid;2-[4-[bis(3-hydroxypropyl)amino]phenyl]acetic acid;3-iodopropan-1-ol is Nc1ccc(CC(=O)O)cc1.O=C(O)Cc1ccc(N(CCCO)CCCO)cc1.OCCCI.
What is the InChIKey of 2-(4-aminophenyl)acetic acid;2-[4-[bis(3-hydroxypropyl)amino]phenyl]acetic acid;3-iodopropan-1-ol?
The InChIKey is NIYHYNUGTBRSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4.C8H9NO2.C3H7IO/c16-9-1-7-15(8-2-10-17)13-5-3-12(4-6-13)11-14(18)19;9-7-3-1-6(2-4-7)5-8(10)11;4-2-1-3-5/h3-6,16-17H,1-2,7-11H2,(H,18,19);1-4H,5,9H2,(H,10,11);5H,1-3H2.
What are the key properties of 2-(4-aminophenyl)acetic acid;2-[4-[bis(3-hydroxypropyl)amino]phenyl]acetic acid;3-iodopropan-1-ol?
2-(4-aminophenyl)acetic acid;2-[4-[bis(3-hydroxypropyl)amino]phenyl]acetic acid;3-iodopropan-1-ol has a molecular weight of 604.48 g/mol, XLogP of 2.58, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)acetic acid;2-[4-[bis(3-hydroxypropyl)amino]phenyl]acetic acid;3-iodopropan-1-ol is sourced from PubChem (CID 159794130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).