1-[3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-hydroxyphenyl]ethanone

C16H21NO2 — CID 64521986

IUPAC1-[3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-hydroxyphenyl]ethanone
SMILESCC(=O)c1ccc(O)c(CN(CC2CC2)C2CC2)c1
InChIInChI=1S/C16H21NO2/c1-11(18)13-4-7-16(19)14(8-13)10-17(15-5-6-15)9-12-2-3-12/h4,7-8,12,15,19H,2-3,5-6,9-10H2,1H3
InChIKeyASIKWNVMIKOIDO-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.97
Rot. Bonds6

About 1-[3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-hydroxyphenyl]ethanone

1-[3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-hydroxyphenyl]ethanone (PubChem CID 64521986) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-hydroxyphenyl]ethanone
PubChem CID64521986
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-[3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-hydroxyphenyl]ethanone
SMILESCC(=O)c1ccc(O)c(CN(CC2CC2)C2CC2)c1
InChIInChI=1S/C16H21NO2/c1-11(18)13-4-7-16(19)14(8-13)10-17(15-5-6-15)9-12-2-3-12/h4,7-8,12,15,19H,2-3,5-6,9-10H2,1H3
InChIKeyASIKWNVMIKOIDO-UHFFFAOYSA-N
XLogP2.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(tert-Butyl(phenylmethyl)amino)-1-(4-hydroxy-3-(hydroxymethyl)phenyl) hydrochloride
CID 154872
1-{3-[(Diethylamino)methyl]-4-hydroxyphenyl}ethan-1-one hydrochloride
CID 9551996
2-Allyl-4-(1-piperidinylcarbonyl)phenol
CID 889929
1-[3-[(Dimethylamino)methyl]-4-hydroxyphenyl]ethanone
CID 11252531
2-(1-Benzylpiperidin-4-yl)-1-(4-hydroxyphenyl)ethanone;hydrate
CID 44358058
3,5-ditert-butyl-N,N-diethyl-4-hydroxybenzamide
CID 830652
N,N-diethyl-4-hydroxy-3-propan-2-ylbenzamide
CID 46914570
3-tert-butyl-N,N-diethyl-4-hydroxybenzamide
CID 46914571
1-(4-Hydroxy-3-piperidin-1-ylmethyl-phenyl)-ethanone
CID 2535117
1-(3-((Dicyclohexylamino)methyl)-2,4-dihydroxyphenyl)ethanone
CID 268806
(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-(2,5-difluorophenyl)prop-2-en-1-one;hydrochloride
CID 45263833
(E)-1-[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;hydrochloride
CID 45266089

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-hydroxyphenyl]ethanone?
The IUPAC name of 1-[3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-hydroxyphenyl]ethanone (CID 64521986) is 1-[3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-hydroxyphenyl]ethanone is CC(=O)c1ccc(O)c(CN(CC2CC2)C2CC2)c1.
What is the InChIKey of 1-[3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-hydroxyphenyl]ethanone?
The InChIKey is ASIKWNVMIKOIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11(18)13-4-7-16(19)14(8-13)10-17(15-5-6-15)9-12-2-3-12/h4,7-8,12,15,19H,2-3,5-6,9-10H2,1H3.
What are the key properties of 1-[3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-hydroxyphenyl]ethanone?
1-[3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-hydroxyphenyl]ethanone has a molecular weight of 259.35 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-hydroxyphenyl]ethanone is sourced from PubChem (CID 64521986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).