2-[2-[(4-aminoazepan-1-yl)methyl]phenoxy]ethanol;dihydrochloride

C15H26Cl2N2O2 — CID 154900743

IUPAC2-[2-[(4-aminoazepan-1-yl)methyl]phenoxy]ethanol;dihydrochloride
SMILESCl.Cl.NC1CCCN(Cc2ccccc2OCCO)CC1
InChIInChI=1S/C15H24N2O2.2ClH/c16-14-5-3-8-17(9-7-14)12-13-4-1-2-6-15(13)19-11-10-18;;/h1-2,4,6,14,18H,3,5,7-12,16H2;2*1H
InChIKeyPXXSNDACFIQQRS-UHFFFAOYSA-N
MW337.29 g/mol
LogP2.21
Rot. Bonds5

About 2-[2-[(4-aminoazepan-1-yl)methyl]phenoxy]ethanol;dihydrochloride

2-[2-[(4-aminoazepan-1-yl)methyl]phenoxy]ethanol;dihydrochloride (PubChem CID 154900743) has the molecular formula C15H26Cl2N2O2 and a molecular weight of 337.29 g/mol. Its IUPAC name is 2-[2-[(4-aminoazepan-1-yl)methyl]phenoxy]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[2-[(4-aminoazepan-1-yl)methyl]phenoxy]ethanol;dihydrochloride
PubChem CID154900743
Molecular FormulaC15H26Cl2N2O2
Molecular Weight337.29 g/mol
Exact Mass336.14
IUPAC Name2-[2-[(4-aminoazepan-1-yl)methyl]phenoxy]ethanol;dihydrochloride
SMILESCl.Cl.NC1CCCN(Cc2ccccc2OCCO)CC1
InChIInChI=1S/C15H24N2O2.2ClH/c16-14-5-3-8-17(9-7-14)12-13-4-1-2-6-15(13)19-11-10-18;;/h1-2,4,6,14,18H,3,5,7-12,16H2;2*1H
InChIKeyPXXSNDACFIQQRS-UHFFFAOYSA-N
XLogP2.21
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-butoxyphenyl)methyl]piperidin-4-amine
CID 39257236
(3S,4R)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155911283
(3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidin-3-amine
CID 99941786
(3S)-1-[[2-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidin-3-amine
CID 99930601
1-[(2-methoxyphenyl)methyl]piperidin-4-amine
CID 70277411
2-[2-[[(3S)-3-(4-fluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol
CID 26335964
2-[2-[[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methyl]phenoxy]ethanol
CID 50963524
(3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidin-3-ol
CID 95891655
2-[2-[[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenoxy]ethanol
CID 42213563
2-[1-[2-[2-(aminomethyl)phenoxy]ethyl]piperidin-3-yl]ethanol
CID 107227275
[1-[(2-propoxyphenyl)methyl]piperidin-3-yl]methanamine
CID 54794622
(3S)-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 99927491

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-aminoazepan-1-yl)methyl]phenoxy]ethanol;dihydrochloride?
The IUPAC name of 2-[2-[(4-aminoazepan-1-yl)methyl]phenoxy]ethanol;dihydrochloride (CID 154900743) is 2-[2-[(4-aminoazepan-1-yl)methyl]phenoxy]ethanol;dihydrochloride.
What is the SMILES notation for 2-[2-[(4-aminoazepan-1-yl)methyl]phenoxy]ethanol;dihydrochloride?
The canonical SMILES for 2-[2-[(4-aminoazepan-1-yl)methyl]phenoxy]ethanol;dihydrochloride is Cl.Cl.NC1CCCN(Cc2ccccc2OCCO)CC1.
What is the InChIKey of 2-[2-[(4-aminoazepan-1-yl)methyl]phenoxy]ethanol;dihydrochloride?
The InChIKey is PXXSNDACFIQQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2.2ClH/c16-14-5-3-8-17(9-7-14)12-13-4-1-2-6-15(13)19-11-10-18;;/h1-2,4,6,14,18H,3,5,7-12,16H2;2*1H.
What are the key properties of 2-[2-[(4-aminoazepan-1-yl)methyl]phenoxy]ethanol;dihydrochloride?
2-[2-[(4-aminoazepan-1-yl)methyl]phenoxy]ethanol;dihydrochloride has a molecular weight of 337.29 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-aminoazepan-1-yl)methyl]phenoxy]ethanol;dihydrochloride is sourced from PubChem (CID 154900743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).