N-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine

C13H18FN3 — CID 166241763

IUPACN-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
SMILESFc1ccc(CCNC2=NCCCCN2)cc1
InChIInChI=1S/C13H18FN3/c14-12-5-3-11(4-6-12)7-10-17-13-15-8-1-2-9-16-13/h3-6H,1-2,7-10H2,(H2,15,16,17)
InChIKeyIOEPKCNKURASIG-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.70
Rot. Bonds3

About N-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine

N-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine (PubChem CID 166241763) has the molecular formula C13H18FN3 and a molecular weight of 235.31 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
PubChem CID166241763
Molecular FormulaC13H18FN3
Molecular Weight235.31 g/mol
Exact Mass235.15
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
SMILESFc1ccc(CCNC2=NCCCCN2)cc1
InChIInChI=1S/C13H18FN3/c14-12-5-3-11(4-6-12)7-10-17-13-15-8-1-2-9-16-13/h3-6H,1-2,7-10H2,(H2,15,16,17)
InChIKeyIOEPKCNKURASIG-UHFFFAOYSA-N
XLogP1.70
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110914117
N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
CID 166241988
N-[2-(2,5-difluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 111573054
N-[2-(3,5-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide
CID 166242003
N-[2-(3,5-difluorophenyl)ethyl]-4,5-dihydro-1H-imidazol-2-amine
CID 115601400
N-[2-(4-propan-2-yloxyphenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110913375
N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
CID 125422349
N-[2-(1H-pyrazol-4-yl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 127014926
N-[2-(3-methylphenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110917745
N-[2-(5-bromo-2-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110918871
N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide
CID 126835601
N-(2-naphthalen-1-ylethyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110915371

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine (CID 166241763) is N-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine is Fc1ccc(CCNC2=NCCCCN2)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The InChIKey is IOEPKCNKURASIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3/c14-12-5-3-11(4-6-12)7-10-17-13-15-8-1-2-9-16-13/h3-6H,1-2,7-10H2,(H2,15,16,17).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
N-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine has a molecular weight of 235.31 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine is sourced from PubChem (CID 166241763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).