[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone

C15H22FN3O — CID 63049975

IUPAC[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone
SMILESCc1ccc(F)cc1C(=O)N1CCCN(CCN)CC1
InChIInChI=1S/C15H22FN3O/c1-12-3-4-13(16)11-14(12)15(20)19-7-2-6-18(8-5-17)9-10-19/h3-4,11H,2,5-10,17H2,1H3
InChIKeyGXRZUZQLEVOQBM-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.24
Rot. Bonds3

About [4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone

[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone (PubChem CID 63049975) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is [4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone
PubChem CID63049975
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone
SMILESCc1ccc(F)cc1C(=O)N1CCCN(CCN)CC1
InChIInChI=1S/C15H22FN3O/c1-12-3-4-13(16)11-14(12)15(20)19-7-2-6-18(8-5-17)9-10-19/h3-4,11H,2,5-10,17H2,1H3
InChIKeyGXRZUZQLEVOQBM-UHFFFAOYSA-N
XLogP1.24
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-aminoethyl)piperazin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63049798
(5-fluoro-2-methylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone
CID 134704091
(5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210135
(5-chloro-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 82883631
[4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86991528
[4-(2-aminoethyl)piperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 62515821
(5-fluoro-2-methylphenyl)-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]methanone
CID 95312485
(4-fluoro-2-hydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107015715
[3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63765748
azetidin-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 130163592
[3-(aminomethyl)piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone;hydrochloride
CID 119465078
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 43251745

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone?
The IUPAC name of [4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone (CID 63049975) is [4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone.
What is the SMILES notation for [4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone?
The canonical SMILES for [4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone is Cc1ccc(F)cc1C(=O)N1CCCN(CCN)CC1.
What is the InChIKey of [4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone?
The InChIKey is GXRZUZQLEVOQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-12-3-4-13(16)11-14(12)15(20)19-7-2-6-18(8-5-17)9-10-19/h3-4,11H,2,5-10,17H2,1H3.
What are the key properties of [4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone?
[4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone has a molecular weight of 279.36 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethyl)-1,4-diazepan-1-yl]-(5-fluoro-2-methylphenyl)methanone is sourced from PubChem (CID 63049975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).