2-(1,4-diazepan-1-yl)-1-phenylethanamine

C13H21N3 — CID 63771215

IUPAC2-(1,4-diazepan-1-yl)-1-phenylethanamine
SMILESNC(CN1CCCNCC1)c1ccccc1
InChIInChI=1S/C13H21N3/c14-13(12-5-2-1-3-6-12)11-16-9-4-7-15-8-10-16/h1-3,5-6,13,15H,4,7-11,14H2
InChIKeyOEUAUPLXFZUYIT-UHFFFAOYSA-N
MW219.33 g/mol
LogP0.98
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)-1-phenylethanamine

2-(1,4-diazepan-1-yl)-1-phenylethanamine (PubChem CID 63771215) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-phenylethanamine.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-phenylethanamine
PubChem CID63771215
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name2-(1,4-diazepan-1-yl)-1-phenylethanamine
SMILESNC(CN1CCCNCC1)c1ccccc1
InChIInChI=1S/C13H21N3/c14-13(12-5-2-1-3-6-12)11-16-9-4-7-15-8-10-16/h1-3,5-6,13,15H,4,7-11,14H2
InChIKeyOEUAUPLXFZUYIT-UHFFFAOYSA-N
XLogP0.98
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2-(azetidin-1-yl)-1-phenylethanamine
CID 58948538
1-(2-amino-2-phenylethyl)-1,4-diazepan-5-one
CID 63771217
1-(4-methoxyphenyl)-2-piperazin-1-ylethanamine
CID 82291368
(1R)-2-morpholin-4-yl-1-phenylethanamine
CID 6927910
1-(2-phenyl-2-pyridin-4-ylethyl)piperazine
CID 70241433
2-(1,4-diazepan-1-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
CID 107862973
1-(4-propan-2-ylphenyl)-2-pyrrolidin-1-ylethanamine
CID 16643528
1-(3-bromo-4-methoxyphenyl)-2-piperazin-1-ylethanamine
CID 82309048
1-(3-methyl-2-phenylpentyl)piperazine
CID 62488695
1-phenyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanamine
CID 18069562
1-phenyl-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine
CID 63771038
1-[2-(2-methoxyphenyl)propyl]-1,4-diazepane
CID 82086944

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-phenylethanamine?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-phenylethanamine (CID 63771215) is 2-(1,4-diazepan-1-yl)-1-phenylethanamine.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-phenylethanamine?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-phenylethanamine is NC(CN1CCCNCC1)c1ccccc1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-phenylethanamine?
The InChIKey is OEUAUPLXFZUYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c14-13(12-5-2-1-3-6-12)11-16-9-4-7-15-8-10-16/h1-3,5-6,13,15H,4,7-11,14H2.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-phenylethanamine?
2-(1,4-diazepan-1-yl)-1-phenylethanamine has a molecular weight of 219.33 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-phenylethanamine is sourced from PubChem (CID 63771215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).