2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol

C14H22FN3O — CID 107214059

IUPAC2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
SMILESNc1cc(F)cc(CN2CCCN(CCO)CC2)c1
InChIInChI=1S/C14H22FN3O/c15-13-8-12(9-14(16)10-13)11-18-3-1-2-17(4-5-18)6-7-19/h8-10,19H,1-7,11,16H2
InChIKeyOOZQEHYXEHJWTE-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.91
Rot. Bonds4

About 2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol

2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 107214059) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
PubChem CID107214059
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
SMILESNc1cc(F)cc(CN2CCCN(CCO)CC2)c1
InChIInChI=1S/C14H22FN3O/c15-13-8-12(9-14(16)10-13)11-18-3-1-2-17(4-5-18)6-7-19/h8-10,19H,1-7,11,16H2
InChIKeyOOZQEHYXEHJWTE-UHFFFAOYSA-N
XLogP0.91
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 105407826
2-[4-[(3-amino-5-bromophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 107214075
1-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 112646089
3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112645892
3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646016
3-[(4-cyclopropylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646026
2-[4-[(3,4-diaminophenyl)methyl]piperazin-1-yl]ethanol
CID 82183767
3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-fluoroaniline
CID 115980050
2-[4-[(3-amino-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 107347588
1-[(3-amino-5-fluorophenyl)methyl]pyrrolidin-3-ol
CID 112646139
2-[4-[(2-hydrazinyl-4-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 107226403
[1-[(3-amino-5-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 112645998

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol (CID 107214059) is 2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol is Nc1cc(F)cc(CN2CCCN(CCO)CC2)c1.
What is the InChIKey of 2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is OOZQEHYXEHJWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O/c15-13-8-12(9-14(16)10-13)11-18-3-1-2-17(4-5-18)6-7-19/h8-10,19H,1-7,11,16H2.
What are the key properties of 2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 267.35 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-amino-5-fluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107214059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).