3,5-bis(1,2-diaminoethyl)-4-phenylmethoxybenzoic acid

C18H24N4O3 — CID 170894828

IUPAC3,5-bis(1,2-diaminoethyl)-4-phenylmethoxybenzoic acid
SMILESNCC(N)c1cc(C(=O)O)cc(C(N)CN)c1OCc1ccccc1
InChIInChI=1S/C18H24N4O3/c19-8-15(21)13-6-12(18(23)24)7-14(16(22)9-20)17(13)25-10-11-4-2-1-3-5-11/h1-7,15-16H,8-10,19-22H2,(H,23,24)
InChIKeyUVEQHNVIOYSICZ-UHFFFAOYSA-N
MW344.42 g/mol
LogP0.88
Rot. Bonds8

About 3,5-bis(1,2-diaminoethyl)-4-phenylmethoxybenzoic acid

3,5-bis(1,2-diaminoethyl)-4-phenylmethoxybenzoic acid (PubChem CID 170894828) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 3,5-bis(1,2-diaminoethyl)-4-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name3,5-bis(1,2-diaminoethyl)-4-phenylmethoxybenzoic acid
PubChem CID170894828
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name3,5-bis(1,2-diaminoethyl)-4-phenylmethoxybenzoic acid
SMILESNCC(N)c1cc(C(=O)O)cc(C(N)CN)c1OCc1ccccc1
InChIInChI=1S/C18H24N4O3/c19-8-15(21)13-6-12(18(23)24)7-14(16(22)9-20)17(13)25-10-11-4-2-1-3-5-11/h1-7,15-16H,8-10,19-22H2,(H,23,24)
InChIKeyUVEQHNVIOYSICZ-UHFFFAOYSA-N
XLogP0.88
TPSA150.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2,3-bis(phenylmethoxy)phenyl]ethane-1,2-diamine
CID 22756712
(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214381
1-(5-tert-butyl-2-phenylmethoxyphenyl)ethane-1,2-diamine
CID 170894728
(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214318
3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoic acid
CID 24899884
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171234012
(2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid
CID 71395160
3,5-dimethoxy-4-phenylmethoxybenzoic acid;3,5-dimethoxy-4-phenylmethoxybenzoyl chloride
CID 159259540
3-[(1R)-1,2-diaminoethyl]-5-fluoro-4-hydroxybenzoic acid
CID 66516774
1-(4-methoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine
CID 170894473
3-ethoxy-4-fluoro-5-phenylmethoxybenzoic acid
CID 164895178
2-[(1R)-1,2-diaminoethyl]benzoic acid
CID 66516096

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(1,2-diaminoethyl)-4-phenylmethoxybenzoic acid?
The IUPAC name of 3,5-bis(1,2-diaminoethyl)-4-phenylmethoxybenzoic acid (CID 170894828) is 3,5-bis(1,2-diaminoethyl)-4-phenylmethoxybenzoic acid.
What is the SMILES notation for 3,5-bis(1,2-diaminoethyl)-4-phenylmethoxybenzoic acid?
The canonical SMILES for 3,5-bis(1,2-diaminoethyl)-4-phenylmethoxybenzoic acid is NCC(N)c1cc(C(=O)O)cc(C(N)CN)c1OCc1ccccc1.
What is the InChIKey of 3,5-bis(1,2-diaminoethyl)-4-phenylmethoxybenzoic acid?
The InChIKey is UVEQHNVIOYSICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c19-8-15(21)13-6-12(18(23)24)7-14(16(22)9-20)17(13)25-10-11-4-2-1-3-5-11/h1-7,15-16H,8-10,19-22H2,(H,23,24).
What are the key properties of 3,5-bis(1,2-diaminoethyl)-4-phenylmethoxybenzoic acid?
3,5-bis(1,2-diaminoethyl)-4-phenylmethoxybenzoic acid has a molecular weight of 344.42 g/mol, XLogP of 0.88, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(1,2-diaminoethyl)-4-phenylmethoxybenzoic acid is sourced from PubChem (CID 170894828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).