N-[(3-fluoro-5-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine

C13H18FN3O — CID 125422375

IUPACN-[(3-fluoro-5-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
SMILESCOc1cc(F)cc(CNC2=NCCCCN2)c1
InChIInChI=1S/C13H18FN3O/c1-18-12-7-10(6-11(14)8-12)9-17-13-15-4-2-3-5-16-13/h6-8H,2-5,9H2,1H3,(H2,15,16,17)
InChIKeyZALUXVPMQRTDBB-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.66
Rot. Bonds3

About N-[(3-fluoro-5-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine

N-[(3-fluoro-5-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine (PubChem CID 125422375) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is N-[(3-fluoro-5-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine.

Molecular Properties

Compound NameN-[(3-fluoro-5-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
PubChem CID125422375
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC NameN-[(3-fluoro-5-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
SMILESCOc1cc(F)cc(CNC2=NCCCCN2)c1
InChIInChI=1S/C13H18FN3O/c1-18-12-7-10(6-11(14)8-12)9-17-13-15-4-2-3-5-16-13/h6-8H,2-5,9H2,1H3,(H2,15,16,17)
InChIKeyZALUXVPMQRTDBB-UHFFFAOYSA-N
XLogP1.66
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3-fluoro-5-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine with MolForge

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Related Compounds

N-((4-Methoxyphenyl)methyl)-N',N''-dimethylguanidine
CID 42765
2-(3-methoxyphenyl)-4,5-dihydro-1H-imidazole
CID 3771231
[(3-Methoxyphenyl)methyl]urea
CID 10726060
1-(6-Aminohexyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
CID 15179488
3-Methoxy-N-methylbenzylamine
CID 5152225
1-(5-Aminopentyl)-3-(3-methoxybenzyl)guanidine
CID 44222295
2-(2-fluorophenyl)-N-(3-methoxybenzyl)ethanamine
CID 2163635
1-[(3-methoxyphenyl)methyl]-3-[(Z)-octadec-9-enyl]urea
CID 71770431
1-[(Z)-heptadec-8-enyl]-3-[(3-methoxyphenyl)methyl]urea
CID 71770551
N-(3-methoxybenzyl)butan-1-amine
CID 487841
N-(3-Methoxy-benzyl)-guanidine
CID 7176011
2-(4-fluorophenyl)-N-(3-methoxybenzyl)ethanamine
CID 2063796

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-5-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The IUPAC name of N-[(3-fluoro-5-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine (CID 125422375) is N-[(3-fluoro-5-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine.
What is the SMILES notation for N-[(3-fluoro-5-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The canonical SMILES for N-[(3-fluoro-5-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine is COc1cc(F)cc(CNC2=NCCCCN2)c1.
What is the InChIKey of N-[(3-fluoro-5-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The InChIKey is ZALUXVPMQRTDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-18-12-7-10(6-11(14)8-12)9-17-13-15-4-2-3-5-16-13/h6-8H,2-5,9H2,1H3,(H2,15,16,17).
What are the key properties of N-[(3-fluoro-5-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
N-[(3-fluoro-5-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine has a molecular weight of 251.30 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-5-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine is sourced from PubChem (CID 125422375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).