2-bromo-6-[[(1-ethylcyclopropyl)methylamino]methyl]phenol

C13H18BrNO — CID 103735468

IUPAC2-bromo-6-[[(1-ethylcyclopropyl)methylamino]methyl]phenol
SMILESCCC1(CNCc2cccc(Br)c2O)CC1
InChIInChI=1S/C13H18BrNO/c1-2-13(6-7-13)9-15-8-10-4-3-5-11(14)12(10)16/h3-5,15-16H,2,6-9H2,1H3
InChIKeyLJOVAJJHTRKIIE-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.43
Rot. Bonds5

About 2-bromo-6-[[(1-ethylcyclopropyl)methylamino]methyl]phenol

2-bromo-6-[[(1-ethylcyclopropyl)methylamino]methyl]phenol (PubChem CID 103735468) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 2-bromo-6-[[(1-ethylcyclopropyl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[[(1-ethylcyclopropyl)methylamino]methyl]phenol
PubChem CID103735468
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name2-bromo-6-[[(1-ethylcyclopropyl)methylamino]methyl]phenol
SMILESCCC1(CNCc2cccc(Br)c2O)CC1
InChIInChI=1S/C13H18BrNO/c1-2-13(6-7-13)9-15-8-10-4-3-5-11(14)12(10)16/h3-5,15-16H,2,6-9H2,1H3
InChIKeyLJOVAJJHTRKIIE-UHFFFAOYSA-N
XLogP3.43
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1-ethylcyclobutyl)methylamino]methyl]benzene-1,2-diol
CID 103953663
2-[[(1-ethylcyclobutyl)methylamino]methyl]-6-methoxyphenol
CID 103741124
2-bromo-6-[[(1-hydroxycyclopentyl)methylamino]methyl]phenol
CID 63934114
4-[[(3-bromo-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 78929034
3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]benzene-1,2-diol
CID 114756017
2-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-6-methoxyphenol
CID 114750189
1-(2-ethoxyphenyl)-N-[(1-ethylcyclopropyl)methyl]methanamine
CID 103735607
2-bromo-6-[(2-ethylbutylamino)methyl]phenol
CID 115616914
1-(3-chloro-2-fluorophenyl)-N-[(1-ethylcyclopropyl)methyl]methanamine
CID 115696036
1-(3-bromophenyl)-N-[(1-ethylcyclopropyl)methyl]methanamine
CID 103735508
2-bromo-6-[(2-methoxypropylamino)methyl]phenol
CID 102696044
4-[[(1-propylcyclopropyl)methylamino]methyl]benzene-1,2,3-triol
CID 113357947

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[(1-ethylcyclopropyl)methylamino]methyl]phenol?
The IUPAC name of 2-bromo-6-[[(1-ethylcyclopropyl)methylamino]methyl]phenol (CID 103735468) is 2-bromo-6-[[(1-ethylcyclopropyl)methylamino]methyl]phenol.
What is the SMILES notation for 2-bromo-6-[[(1-ethylcyclopropyl)methylamino]methyl]phenol?
The canonical SMILES for 2-bromo-6-[[(1-ethylcyclopropyl)methylamino]methyl]phenol is CCC1(CNCc2cccc(Br)c2O)CC1.
What is the InChIKey of 2-bromo-6-[[(1-ethylcyclopropyl)methylamino]methyl]phenol?
The InChIKey is LJOVAJJHTRKIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-2-13(6-7-13)9-15-8-10-4-3-5-11(14)12(10)16/h3-5,15-16H,2,6-9H2,1H3.
What are the key properties of 2-bromo-6-[[(1-ethylcyclopropyl)methylamino]methyl]phenol?
2-bromo-6-[[(1-ethylcyclopropyl)methylamino]methyl]phenol has a molecular weight of 284.20 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[(1-ethylcyclopropyl)methylamino]methyl]phenol is sourced from PubChem (CID 103735468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).