2-[1-[(2,2-dimethylcyclopropyl)methylamino]ethyl]benzene-1,3-diol

C14H21NO2 — CID 114107662

IUPAC2-[1-[(2,2-dimethylcyclopropyl)methylamino]ethyl]benzene-1,3-diol
SMILESCC(NCC1CC1(C)C)c1c(O)cccc1O
InChIInChI=1S/C14H21NO2/c1-9(15-8-10-7-14(10,2)3)13-11(16)5-4-6-12(13)17/h4-6,9-10,15-17H,7-8H2,1-3H3
InChIKeyUSJNUJUDBBRXHL-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.79
Rot. Bonds4

About 2-[1-[(2,2-dimethylcyclopropyl)methylamino]ethyl]benzene-1,3-diol

2-[1-[(2,2-dimethylcyclopropyl)methylamino]ethyl]benzene-1,3-diol (PubChem CID 114107662) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[1-[(2,2-dimethylcyclopropyl)methylamino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-[(2,2-dimethylcyclopropyl)methylamino]ethyl]benzene-1,3-diol
PubChem CID114107662
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-[1-[(2,2-dimethylcyclopropyl)methylamino]ethyl]benzene-1,3-diol
SMILESCC(NCC1CC1(C)C)c1c(O)cccc1O
InChIInChI=1S/C14H21NO2/c1-9(15-8-10-7-14(10,2)3)13-11(16)5-4-6-12(13)17/h4-6,9-10,15-17H,7-8H2,1-3H3
InChIKeyUSJNUJUDBBRXHL-UHFFFAOYSA-N
XLogP2.79
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-[(2,2-dimethylcyclopropyl)methylamino]ethyl]phenyl]acetamide
CID 103902115
N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 103716993
2-[1-[(3-hydroxycyclohexyl)methylamino]ethyl]benzene-1,3-diol
CID 106124250
N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 103716991
N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 113348515
N-[(2,2-dimethylcyclopropyl)methyl]-1-(2,4-dimethylphenyl)ethanamine
CID 114107679
N-[(2,2-dimethylcyclopropyl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 114107583
4-[[(2,2-dimethylcyclopropyl)methylamino]-phenylmethyl]phenol
CID 103949202
N-[(2,2-dimethylcyclopropyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 113348518
2-[1-(prop-2-enylamino)ethyl]benzene-1,3-diol
CID 107710273
2-[1-[(4,4-dimethylcyclohexyl)amino]ethyl]benzene-1,3-diol
CID 107710994
N-[(2,2-dimethylcyclopropyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 103902072

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,2-dimethylcyclopropyl)methylamino]ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-[(2,2-dimethylcyclopropyl)methylamino]ethyl]benzene-1,3-diol (CID 114107662) is 2-[1-[(2,2-dimethylcyclopropyl)methylamino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-[(2,2-dimethylcyclopropyl)methylamino]ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-[(2,2-dimethylcyclopropyl)methylamino]ethyl]benzene-1,3-diol is CC(NCC1CC1(C)C)c1c(O)cccc1O.
What is the InChIKey of 2-[1-[(2,2-dimethylcyclopropyl)methylamino]ethyl]benzene-1,3-diol?
The InChIKey is USJNUJUDBBRXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-9(15-8-10-7-14(10,2)3)13-11(16)5-4-6-12(13)17/h4-6,9-10,15-17H,7-8H2,1-3H3.
What are the key properties of 2-[1-[(2,2-dimethylcyclopropyl)methylamino]ethyl]benzene-1,3-diol?
2-[1-[(2,2-dimethylcyclopropyl)methylamino]ethyl]benzene-1,3-diol has a molecular weight of 235.33 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,2-dimethylcyclopropyl)methylamino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 114107662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).