2-[(6-amino-1,4-diazepan-1-yl)methyl]-3-ethoxyphenol

C14H23N3O2 — CID 155208832

IUPAC2-[(6-amino-1,4-diazepan-1-yl)methyl]-3-ethoxyphenol
SMILESCCOc1cccc(O)c1CN1CCNCC(N)C1
InChIInChI=1S/C14H23N3O2/c1-2-19-14-5-3-4-13(18)12(14)10-17-7-6-16-8-11(15)9-17/h3-5,11,16,18H,2,6-10,15H2,1H3
InChIKeyXSBAVMKLBFCHRP-UHFFFAOYSA-N
MW265.36 g/mol
LogP0.52
Rot. Bonds4

About 2-[(6-amino-1,4-diazepan-1-yl)methyl]-3-ethoxyphenol

2-[(6-amino-1,4-diazepan-1-yl)methyl]-3-ethoxyphenol (PubChem CID 155208832) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-[(6-amino-1,4-diazepan-1-yl)methyl]-3-ethoxyphenol.

Molecular Properties

Compound Name2-[(6-amino-1,4-diazepan-1-yl)methyl]-3-ethoxyphenol
PubChem CID155208832
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name2-[(6-amino-1,4-diazepan-1-yl)methyl]-3-ethoxyphenol
SMILESCCOc1cccc(O)c1CN1CCNCC(N)C1
InChIInChI=1S/C14H23N3O2/c1-2-19-14-5-3-4-13(18)12(14)10-17-7-6-16-8-11(15)9-17/h3-5,11,16,18H,2,6-10,15H2,1H3
InChIKeyXSBAVMKLBFCHRP-UHFFFAOYSA-N
XLogP0.52
TPSA70.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-amino-1,4-diazepan-1-yl)methyl]phenol
CID 175050449
2-[(3-aminoazetidin-1-yl)methyl]-6-ethoxyphenol
CID 65244962
2-[(3-aminopiperidin-1-yl)methyl]-6-ethoxyphenol
CID 61296269
2-ethoxy-4-(piperazin-1-ylmethyl)phenol
CID 54914762
2-ethoxy-6-[(2S)-piperazin-2-yl]phenol
CID 171194105
3-chloro-2-[(3-methylpiperazin-1-yl)methyl]phenol
CID 114321095
1-[(3-ethoxy-2-hydroxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 103881491
1-[2-(7-ethoxy-1-benzofuran-2-yl)ethyl]piperazine
CID 82264255
2-ethoxy-6-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171296646
1-[2-(2-ethoxyphenoxy)ethyl]-1,4-diazepane;hydrochloride
CID 119906010
1-[(2-ethoxyphenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
CID 127245398
(3S)-1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-amine
CID 120836290

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,4-diazepan-1-yl)methyl]-3-ethoxyphenol?
The IUPAC name of 2-[(6-amino-1,4-diazepan-1-yl)methyl]-3-ethoxyphenol (CID 155208832) is 2-[(6-amino-1,4-diazepan-1-yl)methyl]-3-ethoxyphenol.
What is the SMILES notation for 2-[(6-amino-1,4-diazepan-1-yl)methyl]-3-ethoxyphenol?
The canonical SMILES for 2-[(6-amino-1,4-diazepan-1-yl)methyl]-3-ethoxyphenol is CCOc1cccc(O)c1CN1CCNCC(N)C1.
What is the InChIKey of 2-[(6-amino-1,4-diazepan-1-yl)methyl]-3-ethoxyphenol?
The InChIKey is XSBAVMKLBFCHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-2-19-14-5-3-4-13(18)12(14)10-17-7-6-16-8-11(15)9-17/h3-5,11,16,18H,2,6-10,15H2,1H3.
What are the key properties of 2-[(6-amino-1,4-diazepan-1-yl)methyl]-3-ethoxyphenol?
2-[(6-amino-1,4-diazepan-1-yl)methyl]-3-ethoxyphenol has a molecular weight of 265.36 g/mol, XLogP of 0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,4-diazepan-1-yl)methyl]-3-ethoxyphenol is sourced from PubChem (CID 155208832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).