2-amino-3-methyl-1-(4-propoxyazepan-1-yl)pentan-1-one;hydrochloride

C15H31ClN2O2 — CID 119780029

IUPAC2-amino-3-methyl-1-(4-propoxyazepan-1-yl)pentan-1-one;hydrochloride
SMILESCCCOC1CCCN(C(=O)C(N)C(C)CC)CC1.Cl
InChIInChI=1S/C15H30N2O2.ClH/c1-4-11-19-13-7-6-9-17(10-8-13)15(18)14(16)12(3)5-2;/h12-14H,4-11,16H2,1-3H3;1H
InChIKeyROHRQQHLPNXWMY-UHFFFAOYSA-N
MW306.88 g/mol
LogP2.59
Rot. Bonds6

About 2-amino-3-methyl-1-(4-propoxyazepan-1-yl)pentan-1-one;hydrochloride

2-amino-3-methyl-1-(4-propoxyazepan-1-yl)pentan-1-one;hydrochloride (PubChem CID 119780029) has the molecular formula C15H31ClN2O2 and a molecular weight of 306.88 g/mol. Its IUPAC name is 2-amino-3-methyl-1-(4-propoxyazepan-1-yl)pentan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-3-methyl-1-(4-propoxyazepan-1-yl)pentan-1-one;hydrochloride
PubChem CID119780029
Molecular FormulaC15H31ClN2O2
Molecular Weight306.88 g/mol
Exact Mass306.21
IUPAC Name2-amino-3-methyl-1-(4-propoxyazepan-1-yl)pentan-1-one;hydrochloride
SMILESCCCOC1CCCN(C(=O)C(N)C(C)CC)CC1.Cl
InChIInChI=1S/C15H30N2O2.ClH/c1-4-11-19-13-7-6-9-17(10-8-13)15(18)14(16)12(3)5-2;/h12-14H,4-11,16H2,1-3H3;1H
InChIKeyROHRQQHLPNXWMY-UHFFFAOYSA-N
XLogP2.59
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.88
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-(4-propoxyazepan-1-yl)propan-1-one;hydrochloride
CID 119321485
2-amino-1-(3-methoxypiperidin-1-yl)-3-methylpentan-1-one;hydrochloride
CID 119729761
2-amino-1-(3-propoxypiperidin-1-yl)butan-1-one
CID 61169570
(2S)-2-amino-3-methyl-1-[4-(3-methylbutoxy)piperidin-1-yl]butan-1-one;hydrochloride
CID 119296128
(2S)-2-amino-1-[4-(2-hydroxyethoxy)piperidin-1-yl]-3-methylbutan-1-one
CID 82696226
(2S,3S)-2-amino-1-[4-[(2S,3S)-2-amino-3-methylpentanoyl]piperazin-1-yl]-3-methylpentan-1-one
CID 10667783
2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-methylpentan-1-one
CID 103810273
2-amino-3-methyl-1-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 119738906
1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-3-methylpentan-1-one;hydrochloride
CID 119399357
2-amino-2-methyl-1-(4-propoxyazepan-1-yl)propan-1-one
CID 119321488
2-(4-propoxyazepane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 119184663
1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid
CID 61157542

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-1-(4-propoxyazepan-1-yl)pentan-1-one;hydrochloride?
The IUPAC name of 2-amino-3-methyl-1-(4-propoxyazepan-1-yl)pentan-1-one;hydrochloride (CID 119780029) is 2-amino-3-methyl-1-(4-propoxyazepan-1-yl)pentan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-3-methyl-1-(4-propoxyazepan-1-yl)pentan-1-one;hydrochloride?
The canonical SMILES for 2-amino-3-methyl-1-(4-propoxyazepan-1-yl)pentan-1-one;hydrochloride is CCCOC1CCCN(C(=O)C(N)C(C)CC)CC1.Cl.
What is the InChIKey of 2-amino-3-methyl-1-(4-propoxyazepan-1-yl)pentan-1-one;hydrochloride?
The InChIKey is ROHRQQHLPNXWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2.ClH/c1-4-11-19-13-7-6-9-17(10-8-13)15(18)14(16)12(3)5-2;/h12-14H,4-11,16H2,1-3H3;1H.
What are the key properties of 2-amino-3-methyl-1-(4-propoxyazepan-1-yl)pentan-1-one;hydrochloride?
2-amino-3-methyl-1-(4-propoxyazepan-1-yl)pentan-1-one;hydrochloride has a molecular weight of 306.88 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-1-(4-propoxyazepan-1-yl)pentan-1-one;hydrochloride is sourced from PubChem (CID 119780029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).