1-[3-(aminomethyl)pyrrolidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride

C19H25ClN2O2 — CID 119487122

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride
SMILESCl.NCC1CCN(C(=O)CCCOc2cccc3ccccc23)C1
InChIInChI=1S/C19H24N2O2.ClH/c20-13-15-10-11-21(14-15)19(22)9-4-12-23-18-8-3-6-16-5-1-2-7-17(16)18;/h1-3,5-8,15H,4,9-14,20H2;1H
InChIKeyLEIXCLVEHSTGMM-UHFFFAOYSA-N
MW348.87 g/mol
LogP3.23
Rot. Bonds6

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride

1-[3-(aminomethyl)pyrrolidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride (PubChem CID 119487122) has the molecular formula C19H25ClN2O2 and a molecular weight of 348.87 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride
PubChem CID119487122
Molecular FormulaC19H25ClN2O2
Molecular Weight348.87 g/mol
Exact Mass348.16
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride
SMILESCl.NCC1CCN(C(=O)CCCOc2cccc3ccccc23)C1
InChIInChI=1S/C19H24N2O2.ClH/c20-13-15-10-11-21(14-15)19(22)9-4-12-23-18-8-3-6-16-5-1-2-7-17(16)18;/h1-3,5-8,15H,4,9-14,20H2;1H
InChIKeyLEIXCLVEHSTGMM-UHFFFAOYSA-N
XLogP3.23
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminopiperidin-1-yl)-4-naphthalen-1-yloxybutan-1-one;hydrochloride
CID 119381622
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2-methylphenoxy)butan-1-one;hydrochloride
CID 119487146
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one
CID 119486137
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride
CID 119648193
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-fluorophenoxy)propan-1-one
CID 119484287
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride
CID 120659566
4-(4-acetylphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119483805
1-(4-naphthalen-1-yloxybutanoyl)-N-propylpiperidine-3-carboxamide
CID 49401442
1-(3-aminopiperidin-1-yl)-2-naphthalen-1-yloxyethanone;hydrochloride
CID 119379609
1-[4-(2-aminoacetyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-1-one
CID 4740302
4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119485550
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one
CID 112836286

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride (CID 119487122) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride is Cl.NCC1CCN(C(=O)CCCOc2cccc3ccccc23)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride?
The InChIKey is LEIXCLVEHSTGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2.ClH/c20-13-15-10-11-21(14-15)19(22)9-4-12-23-18-8-3-6-16-5-1-2-7-17(16)18;/h1-3,5-8,15H,4,9-14,20H2;1H.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride?
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride has a molecular weight of 348.87 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride is sourced from PubChem (CID 119487122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).