(2,4-diaminophenyl)-(4,4-dimethylpiperidin-1-yl)methanone

C14H21N3O — CID 62935991

IUPAC(2,4-diaminophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCN(C(=O)c2ccc(N)cc2N)CC1
InChIInChI=1S/C14H21N3O/c1-14(2)5-7-17(8-6-14)13(18)11-4-3-10(15)9-12(11)16/h3-4,9H,5-8,15-16H2,1-2H3
InChIKeySXALLSMKRUBCAY-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.11
Rot. Bonds1

About (2,4-diaminophenyl)-(4,4-dimethylpiperidin-1-yl)methanone

(2,4-diaminophenyl)-(4,4-dimethylpiperidin-1-yl)methanone (PubChem CID 62935991) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (2,4-diaminophenyl)-(4,4-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2,4-diaminophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
PubChem CID62935991
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(2,4-diaminophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCN(C(=O)c2ccc(N)cc2N)CC1
InChIInChI=1S/C14H21N3O/c1-14(2)5-7-17(8-6-14)13(18)11-4-3-10(15)9-12(11)16/h3-4,9H,5-8,15-16H2,1-2H3
InChIKeySXALLSMKRUBCAY-UHFFFAOYSA-N
XLogP2.11
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4-diaminophenyl)-pyrrolidin-1-ylmethanone
CID 61091444
(2-aminophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 62937023
(2,4-diaminophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504947
(2,4-diaminophenyl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
CID 102742669
4-(2,4-diaminobenzoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 61108425
(2,4-diaminophenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 63215793
(2-amino-4-methoxyphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115413606
(5-amino-2-chlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 81096342
1-[4-(2,4-diaminobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 61110043
(2-amino-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930359
ethyl 1-(2,4-diaminobenzoyl)piperidine-4-carboxylate
CID 61116886
(5-amino-2,3-dichlorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 107185070

Frequently Asked Questions

What is the IUPAC name of (2,4-diaminophenyl)-(4,4-dimethylpiperidin-1-yl)methanone?
The IUPAC name of (2,4-diaminophenyl)-(4,4-dimethylpiperidin-1-yl)methanone (CID 62935991) is (2,4-diaminophenyl)-(4,4-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for (2,4-diaminophenyl)-(4,4-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for (2,4-diaminophenyl)-(4,4-dimethylpiperidin-1-yl)methanone is CC1(C)CCN(C(=O)c2ccc(N)cc2N)CC1.
What is the InChIKey of (2,4-diaminophenyl)-(4,4-dimethylpiperidin-1-yl)methanone?
The InChIKey is SXALLSMKRUBCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-14(2)5-7-17(8-6-14)13(18)11-4-3-10(15)9-12(11)16/h3-4,9H,5-8,15-16H2,1-2H3.
What are the key properties of (2,4-diaminophenyl)-(4,4-dimethylpiperidin-1-yl)methanone?
(2,4-diaminophenyl)-(4,4-dimethylpiperidin-1-yl)methanone has a molecular weight of 247.34 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diaminophenyl)-(4,4-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 62935991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).