2-amino-4-(azepan-1-ylmethyl)phenol;dihydrobromide

C13H22Br2N2O — CID 47003390

IUPAC2-amino-4-(azepan-1-ylmethyl)phenol;dihydrobromide
SMILESBr.Br.Nc1cc(CN2CCCCCC2)ccc1O
InChIInChI=1S/C13H20N2O.2BrH/c14-12-9-11(5-6-13(12)16)10-15-7-3-1-2-4-8-15;;/h5-6,9,16H,1-4,7-8,10,14H2;2*1H
InChIKeyPLZTUKZCJAXJKG-UHFFFAOYSA-N
MW382.14 g/mol
LogP3.51
Rot. Bonds2

About 2-amino-4-(azepan-1-ylmethyl)phenol;dihydrobromide

2-amino-4-(azepan-1-ylmethyl)phenol;dihydrobromide (PubChem CID 47003390) has the molecular formula C13H22Br2N2O and a molecular weight of 382.14 g/mol. Its IUPAC name is 2-amino-4-(azepan-1-ylmethyl)phenol;dihydrobromide.

Molecular Properties

Compound Name2-amino-4-(azepan-1-ylmethyl)phenol;dihydrobromide
PubChem CID47003390
Molecular FormulaC13H22Br2N2O
Molecular Weight382.14 g/mol
Exact Mass380.01
IUPAC Name2-amino-4-(azepan-1-ylmethyl)phenol;dihydrobromide
SMILESBr.Br.Nc1cc(CN2CCCCCC2)ccc1O
InChIInChI=1S/C13H20N2O.2BrH/c14-12-9-11(5-6-13(12)16)10-15-7-3-1-2-4-8-15;;/h5-6,9,16H,1-4,7-8,10,14H2;2*1H
InChIKeyPLZTUKZCJAXJKG-UHFFFAOYSA-N
XLogP3.51
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.14
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(thiomorpholin-4-ylmethyl)phenol
CID 43375800
2-amino-4-[(4,4-dimethylazepan-1-yl)methyl]phenol
CID 65283266
2-amino-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol
CID 62776718
4-(azepan-1-ylmethyl)-2-fluorophenol
CID 107693924
4-[(3-amino-4-hydroxyphenyl)methyl]-1,4-diazepan-2-one
CID 65361460
2-chloro-4-(pyrrolidin-1-ylmethyl)phenol
CID 78960004
2-chloro-5-(piperidin-1-ylmethyl)phenol
CID 117221593
5-(azepan-1-ylmethyl)-2-bromophenol
CID 117220063
2-amino-4-[(2-ethyl-1,4-oxazepan-4-yl)methyl]phenol
CID 114218284
2-fluoro-5-(pyrrolidin-1-ylmethyl)phenol
CID 117221584
4-(azacyclododec-1-ylmethyl)aniline
CID 70405299
4-[[4-[(3,4-dihydroxyphenyl)methyl]piperazin-1-yl]methyl]benzene-1,2-diol
CID 10381970

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(azepan-1-ylmethyl)phenol;dihydrobromide?
The IUPAC name of 2-amino-4-(azepan-1-ylmethyl)phenol;dihydrobromide (CID 47003390) is 2-amino-4-(azepan-1-ylmethyl)phenol;dihydrobromide.
What is the SMILES notation for 2-amino-4-(azepan-1-ylmethyl)phenol;dihydrobromide?
The canonical SMILES for 2-amino-4-(azepan-1-ylmethyl)phenol;dihydrobromide is Br.Br.Nc1cc(CN2CCCCCC2)ccc1O.
What is the InChIKey of 2-amino-4-(azepan-1-ylmethyl)phenol;dihydrobromide?
The InChIKey is PLZTUKZCJAXJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O.2BrH/c14-12-9-11(5-6-13(12)16)10-15-7-3-1-2-4-8-15;;/h5-6,9,16H,1-4,7-8,10,14H2;2*1H.
What are the key properties of 2-amino-4-(azepan-1-ylmethyl)phenol;dihydrobromide?
2-amino-4-(azepan-1-ylmethyl)phenol;dihydrobromide has a molecular weight of 382.14 g/mol, XLogP of 3.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(azepan-1-ylmethyl)phenol;dihydrobromide is sourced from PubChem (CID 47003390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).