2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid

C19H23NO3 — CID 17211434

IUPAC2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid
SMILESCC(CCc1ccccc1)NCc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C19H23NO3/c1-15(7-8-16-5-3-2-4-6-16)20-13-17-9-11-18(12-10-17)23-14-19(21)22/h2-6,9-12,15,20H,7-8,13-14H2,1H3,(H,21,22)
InChIKeyJHTZIFAHIFLTTL-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.26
Rot. Bonds9

About 2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid

2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid (PubChem CID 17211434) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid
PubChem CID17211434
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid
SMILESCC(CCc1ccccc1)NCc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C19H23NO3/c1-15(7-8-16-5-3-2-4-6-16)20-13-17-9-11-18(12-10-17)23-14-19(21)22/h2-6,9-12,15,20H,7-8,13-14H2,1H3,(H,21,22)
InChIKeyJHTZIFAHIFLTTL-UHFFFAOYSA-N
XLogP3.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-methylphenyl)-2-[4-[[[(2S)-4-phenylbutan-2-yl]amino]methyl]phenoxy]acetamide
CID 51991185
(2R)-4-phenyl-N-[(4-prop-2-enoxyphenyl)methyl]butan-2-amine
CID 51526999
2-[(2-phenoxyacetyl)amino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2128560
2-[(4-methoxyphenyl)methylamino]-N-(4-phenylbutan-2-yl)propanamide
CID 4878013
(2S)-2-[(4-methoxyphenyl)methylamino]-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 2444533
2-[4-(3-phenylpropyl)phenoxy]acetic acid
CID 101304204
N-[(4-bromophenyl)methyl]-4-phenylbutan-2-amine
CID 17211073
N-benzyl-4-(4-fluorophenyl)butan-2-amine
CID 21331650
2-(4-bromophenoxy)-N-(4-phenylbutan-2-yl)acetamide
CID 16552551
2-[4-[3-(methylamino)butyl]phenoxy]-N-propan-2-ylacetamide
CID 43279744
2-[[4-(carboxymethoxy)phenyl]methylamino]-4-methylpentanoic acid
CID 102535707
2-[[(2S)-4-phenylbutan-2-yl]amino]-N-propan-2-ylacetamide
CID 93035071

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid (CID 17211434) is 2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid is CC(CCc1ccccc1)NCc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid?
The InChIKey is JHTZIFAHIFLTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-15(7-8-16-5-3-2-4-6-16)20-13-17-9-11-18(12-10-17)23-14-19(21)22/h2-6,9-12,15,20H,7-8,13-14H2,1H3,(H,21,22).
What are the key properties of 2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid?
2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid has a molecular weight of 313.40 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-phenylbutan-2-ylamino)methyl]phenoxy]acetic acid is sourced from PubChem (CID 17211434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).