2-(2-aminoethylamino)-2,2-bis(2-hydroxyphenyl)acetic acid;ethane-1,2-diamine

C18H26N4O4 — CID 67782760

IUPAC2-(2-aminoethylamino)-2,2-bis(2-hydroxyphenyl)acetic acid;ethane-1,2-diamine
SMILESNCCN.NCCNC(C(=O)O)(c1ccccc1O)c1ccccc1O
InChIInChI=1S/C16H18N2O4.C2H8N2/c17-9-10-18-16(15(21)22,11-5-1-3-7-13(11)19)12-6-2-4-8-14(12)20;3-1-2-4/h1-8,18-20H,9-10,17H2,(H,21,22);1-4H2
InChIKeyDJRWOJUUYUJFKA-UHFFFAOYSA-N
MW362.43 g/mol
LogP-0.12
Rot. Bonds7

About 2-(2-aminoethylamino)-2,2-bis(2-hydroxyphenyl)acetic acid;ethane-1,2-diamine

2-(2-aminoethylamino)-2,2-bis(2-hydroxyphenyl)acetic acid;ethane-1,2-diamine (PubChem CID 67782760) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-(2-aminoethylamino)-2,2-bis(2-hydroxyphenyl)acetic acid;ethane-1,2-diamine.

Molecular Properties

Compound Name2-(2-aminoethylamino)-2,2-bis(2-hydroxyphenyl)acetic acid;ethane-1,2-diamine
PubChem CID67782760
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name2-(2-aminoethylamino)-2,2-bis(2-hydroxyphenyl)acetic acid;ethane-1,2-diamine
SMILESNCCN.NCCNC(C(=O)O)(c1ccccc1O)c1ccccc1O
InChIInChI=1S/C16H18N2O4.C2H8N2/c17-9-10-18-16(15(21)22,11-5-1-3-7-13(11)19)12-6-2-4-8-14(12)20;3-1-2-4/h1-8,18-20H,9-10,17H2,(H,21,22);1-4H2
InChIKeyDJRWOJUUYUJFKA-UHFFFAOYSA-N
XLogP-0.12
TPSA167.85 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 5-0.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylamino)-2,2-bis(2-hydroxyphenyl)acetic acid;ethane-1,2-diamine?
The IUPAC name of 2-(2-aminoethylamino)-2,2-bis(2-hydroxyphenyl)acetic acid;ethane-1,2-diamine (CID 67782760) is 2-(2-aminoethylamino)-2,2-bis(2-hydroxyphenyl)acetic acid;ethane-1,2-diamine.
What is the SMILES notation for 2-(2-aminoethylamino)-2,2-bis(2-hydroxyphenyl)acetic acid;ethane-1,2-diamine?
The canonical SMILES for 2-(2-aminoethylamino)-2,2-bis(2-hydroxyphenyl)acetic acid;ethane-1,2-diamine is NCCN.NCCNC(C(=O)O)(c1ccccc1O)c1ccccc1O.
What is the InChIKey of 2-(2-aminoethylamino)-2,2-bis(2-hydroxyphenyl)acetic acid;ethane-1,2-diamine?
The InChIKey is DJRWOJUUYUJFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4.C2H8N2/c17-9-10-18-16(15(21)22,11-5-1-3-7-13(11)19)12-6-2-4-8-14(12)20;3-1-2-4/h1-8,18-20H,9-10,17H2,(H,21,22);1-4H2.
What are the key properties of 2-(2-aminoethylamino)-2,2-bis(2-hydroxyphenyl)acetic acid;ethane-1,2-diamine?
2-(2-aminoethylamino)-2,2-bis(2-hydroxyphenyl)acetic acid;ethane-1,2-diamine has a molecular weight of 362.43 g/mol, XLogP of -0.12, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylamino)-2,2-bis(2-hydroxyphenyl)acetic acid;ethane-1,2-diamine is sourced from PubChem (CID 67782760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).