3-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine

C16H26FN3O — CID 102876137

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

About 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine

3-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine (PubChem CID 102876137) has the molecular formula C16H26FN3O and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
PubChem CID102876137
Molecular FormulaC16H26FN3O
Molecular Weight295.40 g/mol
Exact Mass295.21
IUPAC Name3-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
SMILESCOc1ccc(CN2CCCN(CCCN)CC2)c(F)c1
InChIInChI=1S/C16H26FN3O/c1-21-15-5-4-14(16(17)12-15)13-20-9-3-8-19(10-11-20)7-2-6-18/h4-5,12H,2-3,6-11,13,18H2,1H3
InChIKeyRVKOKZZJPGJIDV-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-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 43251514
3-[4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 102877392
3-[4-[(5-chloro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 43646650
3-[4-[(3-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 43251546
3-[4-[2-(4-methoxyphenyl)ethyl]-1,4-diazepan-1-yl]propan-1-amine
CID 65431024
2-[2-(azepan-1-ylmethyl)-4-methoxyphenyl]ethanamine
CID 170868855
1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine
CID 22372485
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-piperidin-1-ylethanamine
CID 102876339
1-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylazetidin-3-amine
CID 102879115
N-[1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-ylidene]hydroxylamine
CID 102876940
[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 114082076
4-ethoxy-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine
CID 77089960

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine?
The IUPAC name of 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine (CID 102876137) is 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine is COc1ccc(CN2CCCN(CCCN)CC2)c(F)c1.
What is the InChIKey of 3-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine?
The InChIKey is RVKOKZZJPGJIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O/c1-21-15-5-4-14(16(17)12-15)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-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine?
3-[4-[(2-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-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine is sourced from PubChem (CID 102876137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).