3-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine

C16H26FN3O — CID 43251546

IUPAC3-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
SMILESCOc1ccc(CN2CCCN(CCCN)CC2)cc1F
InChIInChI=1S/C16H26FN3O/c1-21-16-5-4-14(12-15(16)17)13-20-9-3-8-19(10-11-20)7-2-6-18/h4-5,12H,2-3,6-11,13,18H2,1H3
InChIKeyOULHKPLDDZEVBV-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.69
Rot. Bonds6

About 3-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine

3-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 43251546) has the molecular formula C16H26FN3O and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
PubChem CID43251546
Molecular FormulaC16H26FN3O
Molecular Weight295.40 g/mol
Exact Mass295.21
IUPAC Name3-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
SMILESCOc1ccc(CN2CCCN(CCCN)CC2)cc1F
InChIInChI=1S/C16H26FN3O/c1-21-16-5-4-14(12-15(16)17)13-20-9-3-8-19(10-11-20)7-2-6-18/h4-5,12H,2-3,6-11,13,18H2,1H3
InChIKeyOULHKPLDDZEVBV-UHFFFAOYSA-N
XLogP1.69
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 43251327
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-piperidin-1-ylpropyl)piperazine
CID 71886708
3-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 43251514
3-[4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 43646650
4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde
CID 91359286
3-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 102876137
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile
CID 48940722
2-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxyethanamine
CID 82692295
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 24904753
1-butyl-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 174368866
4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]sulfonylmorpholine
CID 51335547
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]cyclohexan-1-ol
CID 110883553

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine (CID 43251546) is 3-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine is COc1ccc(CN2CCCN(CCCN)CC2)cc1F.
What is the InChIKey of 3-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is OULHKPLDDZEVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O/c1-21-16-5-4-14(12-15(16)17)13-20-9-3-8-19(10-11-20)7-2-6-18/h4-5,12H,2-3,6-11,13,18H2,1H3.
What are the key properties of 3-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine?
3-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine has a molecular weight of 295.40 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 43251546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).