N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide

C14H22N2O3 — CID 171883105

IUPACN-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cccc(CCN)c1
InChIInChI=1S/C14H22N2O3/c1-10(17)16-8-6-13(18)14(19)12-4-2-3-11(9-12)5-7-15/h2-4,9,13-14,18-19H,5-8,15H2,1H3,(H,16,17)
InChIKeyBXHDPFNWXKJSJN-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.11
Rot. Bonds7

About N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide

N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide (PubChem CID 171883105) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide
PubChem CID171883105
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC NameN-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1cccc(CCN)c1
InChIInChI=1S/C14H22N2O3/c1-10(17)16-8-6-13(18)14(19)12-4-2-3-11(9-12)5-7-15/h2-4,9,13-14,18-19H,5-8,15H2,1H3,(H,16,17)
InChIKeyBXHDPFNWXKJSJN-UHFFFAOYSA-N
XLogP0.11
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884897
N-[4-[3-(bromomethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171884117
N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide
CID 171882570
N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882893
N-[3,4-dihydroxy-4-(3-propanoylphenyl)butyl]acetamide
CID 171883380
N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882773
N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide
CID 171883148
3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid
CID 171885405
N-[2,3-dihydroxy-3-[3-(hydroxymethyl)phenyl]propyl]acetamide
CID 170829679
N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882789
N-[3,4-dihydroxy-4-(3-pyrrolidin-1-ylphenyl)butyl]acetamide
CID 171883824
N-[3,4-dihydroxy-4-[3-(trifluoromethylsulfanyl)phenyl]butyl]acetamide
CID 171883576

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide (CID 171883105) is N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1cccc(CCN)c1.
What is the InChIKey of N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
The InChIKey is BXHDPFNWXKJSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-10(17)16-8-6-13(18)14(19)12-4-2-3-11(9-12)5-7-15/h2-4,9,13-14,18-19H,5-8,15H2,1H3,(H,16,17).
What are the key properties of N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide?
N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide has a molecular weight of 266.34 g/mol, XLogP of 0.11, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171883105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).