2,2-diamino-1-(4-methoxyphenyl)pentan-1-one

C12H18N2O2 — CID 163211686

IUPAC2,2-diamino-1-(4-methoxyphenyl)pentan-1-one
SMILESCCCC(N)(N)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H18N2O2/c1-3-8-12(13,14)11(15)9-4-6-10(16-2)7-5-9/h4-7H,3,8,13-14H2,1-2H3
InChIKeyYDRKHSRFYVJTIG-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.29
Rot. Bonds5

About 2,2-diamino-1-(4-methoxyphenyl)pentan-1-one

2,2-diamino-1-(4-methoxyphenyl)pentan-1-one (PubChem CID 163211686) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2,2-diamino-1-(4-methoxyphenyl)pentan-1-one.

Molecular Properties

Compound Name2,2-diamino-1-(4-methoxyphenyl)pentan-1-one
PubChem CID163211686
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2,2-diamino-1-(4-methoxyphenyl)pentan-1-one
SMILESCCCC(N)(N)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H18N2O2/c1-3-8-12(13,14)11(15)9-4-6-10(16-2)7-5-9/h4-7H,3,8,13-14H2,1-2H3
InChIKeyYDRKHSRFYVJTIG-UHFFFAOYSA-N
XLogP1.29
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-(4-methoxyphenyl)-4-methylpentan-1-one
CID 116571375
2,2,2-triiodo-1-(4-methoxyphenyl)ethanone
CID 86080929
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
2-ethoxy-2-ethyl-1-(4-methoxyphenyl)butan-1-one
CID 116747186
2-(dibutylamino)-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 19879504
(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
CID 66875563
2-amino-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-methylpentan-1-one
CID 119710130
2-amino-2-methyl-1-(4-propan-2-yloxyphenyl)pentan-1-one
CID 116557003
2-(4-methoxyphenyl)pentan-2-amine
CID 43810210
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347

Frequently Asked Questions

What is the IUPAC name of 2,2-diamino-1-(4-methoxyphenyl)pentan-1-one?
The IUPAC name of 2,2-diamino-1-(4-methoxyphenyl)pentan-1-one (CID 163211686) is 2,2-diamino-1-(4-methoxyphenyl)pentan-1-one.
What is the SMILES notation for 2,2-diamino-1-(4-methoxyphenyl)pentan-1-one?
The canonical SMILES for 2,2-diamino-1-(4-methoxyphenyl)pentan-1-one is CCCC(N)(N)C(=O)c1ccc(OC)cc1.
What is the InChIKey of 2,2-diamino-1-(4-methoxyphenyl)pentan-1-one?
The InChIKey is YDRKHSRFYVJTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-8-12(13,14)11(15)9-4-6-10(16-2)7-5-9/h4-7H,3,8,13-14H2,1-2H3.
What are the key properties of 2,2-diamino-1-(4-methoxyphenyl)pentan-1-one?
2,2-diamino-1-(4-methoxyphenyl)pentan-1-one has a molecular weight of 222.29 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diamino-1-(4-methoxyphenyl)pentan-1-one is sourced from PubChem (CID 163211686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).