2-methoxy-4-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]phenol;hydrobromide

C14H22BrN3O2 — CID 166242009

IUPAC2-methoxy-4-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]phenol;hydrobromide
SMILESBr.COc1cc(CCNC2=NCCCCN2)ccc1O
InChIInChI=1S/C14H21N3O2.BrH/c1-19-13-10-11(4-5-12(13)18)6-9-17-14-15-7-2-3-8-16-14;/h4-5,10,18H,2-3,6-9H2,1H3,(H2,15,16,17);1H
InChIKeyYTFPPUCUDWRQRL-UHFFFAOYSA-N
MW344.25 g/mol
LogP1.85
Rot. Bonds4

About 2-methoxy-4-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]phenol;hydrobromide

2-methoxy-4-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]phenol;hydrobromide (PubChem CID 166242009) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is 2-methoxy-4-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]phenol;hydrobromide.

Molecular Properties

Compound Name2-methoxy-4-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]phenol;hydrobromide
PubChem CID166242009
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC Name2-methoxy-4-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]phenol;hydrobromide
SMILESBr.COc1cc(CCNC2=NCCCCN2)ccc1O
InChIInChI=1S/C14H21N3O2.BrH/c1-19-13-10-11(4-5-12(13)18)6-9-17-14-15-7-2-3-8-16-14;/h4-5,10,18H,2-3,6-9H2,1H3,(H2,15,16,17);1H
InChIKeyYTFPPUCUDWRQRL-UHFFFAOYSA-N
XLogP1.85
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-methoxy-4-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]phenol;hydrobromide with MolForge

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Related Compounds

2-ethoxy-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenol
CID 110935572
2,6-dimethoxy-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenol
CID 110927517
N-[(2,5-dimethoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119112673
2-[2-methoxy-4-[(1,4,5,6-tetrahydropyrimidin-2-ylamino)methyl]phenoxy]acetamide;hydroiodide
CID 119113056
2-(4-hydroxy-3-methoxyphenyl)ethylazanium
CID 6927014
N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110916050
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acetamide
CID 73292355
4-[(2S)-2-amino-2-tritioethyl]-2-methoxyphenol
CID 10845923
ethane;2-methoxy-4-propylphenol
CID 144852330
2-amino-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 67520120
N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide
CID 126835601
1-[4-[2-[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethyl]phenoxy]ethyl]piperazin-1-yl]ethanone
CID 119114739

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]phenol;hydrobromide?
The IUPAC name of 2-methoxy-4-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]phenol;hydrobromide (CID 166242009) is 2-methoxy-4-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]phenol;hydrobromide.
What is the SMILES notation for 2-methoxy-4-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]phenol;hydrobromide?
The canonical SMILES for 2-methoxy-4-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]phenol;hydrobromide is Br.COc1cc(CCNC2=NCCCCN2)ccc1O.
What is the InChIKey of 2-methoxy-4-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]phenol;hydrobromide?
The InChIKey is YTFPPUCUDWRQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2.BrH/c1-19-13-10-11(4-5-12(13)18)6-9-17-14-15-7-2-3-8-16-14;/h4-5,10,18H,2-3,6-9H2,1H3,(H2,15,16,17);1H.
What are the key properties of 2-methoxy-4-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]phenol;hydrobromide?
2-methoxy-4-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]phenol;hydrobromide has a molecular weight of 344.25 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethyl]phenol;hydrobromide is sourced from PubChem (CID 166242009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).