2-[3-[4-(1,2-diaminoethyl)phenyl]phenyl]acetic acid

C16H18N2O2 — CID 170894464

IUPAC2-[3-[4-(1,2-diaminoethyl)phenyl]phenyl]acetic acid
SMILESNCC(N)c1ccc(-c2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C16H18N2O2/c17-10-15(18)13-6-4-12(5-7-13)14-3-1-2-11(8-14)9-16(19)20/h1-8,15H,9-10,17-18H2,(H,19,20)
InChIKeySBMACMJEOFVNGE-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.94
Rot. Bonds5

About 2-[3-[4-(1,2-diaminoethyl)phenyl]phenyl]acetic acid

2-[3-[4-(1,2-diaminoethyl)phenyl]phenyl]acetic acid (PubChem CID 170894464) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[3-[4-(1,2-diaminoethyl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(1,2-diaminoethyl)phenyl]phenyl]acetic acid
PubChem CID170894464
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2-[3-[4-(1,2-diaminoethyl)phenyl]phenyl]acetic acid
SMILESNCC(N)c1ccc(-c2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C16H18N2O2/c17-10-15(18)13-6-4-12(5-7-13)14-3-1-2-11(8-14)9-16(19)20/h1-8,15H,9-10,17-18H2,(H,19,20)
InChIKeySBMACMJEOFVNGE-UHFFFAOYSA-N
XLogP1.94
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(1,2-diaminoethyl)phenyl]acetic acid
CID 55297408
2-[3-[3-(2-aminoethyl)phenyl]phenyl]acetic acid
CID 1392718
2-[3-(4-ethylphenyl)phenyl]acetic acid
CID 1393629
2-[3-[3-(hydroxymethyl)phenyl]phenyl]acetic acid
CID 1392506
1-amino-3-(3-phenylphenyl)propan-2-one
CID 161234923
2-[3-(1-aminopropyl)phenyl]acetic acid
CID 55297380
2-[3-[(1S)-1-aminopropyl]phenyl]acetic acid
CID 55297522
2-[3-[2-[3-(carboxymethyl)phenyl]phenyl]phenyl]acetic acid
CID 118456825
2-[3-(1-aminoethyl)phenyl]acetic acid
CID 55283105
4-[3-(carboxymethyl)phenyl]-2-hydroxybenzoic acid
CID 167952016
3-[3-[(1R)-1,2-diaminoethyl]phenyl]propanoic acid
CID 66516947
2-(3,5-diphenylphenyl)acetic acid
CID 20542723

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,2-diaminoethyl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-(1,2-diaminoethyl)phenyl]phenyl]acetic acid (CID 170894464) is 2-[3-[4-(1,2-diaminoethyl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-(1,2-diaminoethyl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-(1,2-diaminoethyl)phenyl]phenyl]acetic acid is NCC(N)c1ccc(-c2cccc(CC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[4-(1,2-diaminoethyl)phenyl]phenyl]acetic acid?
The InChIKey is SBMACMJEOFVNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c17-10-15(18)13-6-4-12(5-7-13)14-3-1-2-11(8-14)9-16(19)20/h1-8,15H,9-10,17-18H2,(H,19,20).
What are the key properties of 2-[3-[4-(1,2-diaminoethyl)phenyl]phenyl]acetic acid?
2-[3-[4-(1,2-diaminoethyl)phenyl]phenyl]acetic acid has a molecular weight of 270.33 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1,2-diaminoethyl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 170894464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).