1,3-bis(4-aminophenyl)-2-pentylpropane-1,3-dione

C20H24N2O2 — CID 172726729

IUPAC1,3-bis(4-aminophenyl)-2-pentylpropane-1,3-dione
SMILESCCCCCC(C(=O)c1ccc(N)cc1)C(=O)c1ccc(N)cc1
InChIInChI=1S/C20H24N2O2/c1-2-3-4-5-18(19(23)14-6-10-16(21)11-7-14)20(24)15-8-12-17(22)13-9-15/h6-13,18H,2-5,21-22H2,1H3
InChIKeyHGBMPPJRUBSIGI-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.11
Rot. Bonds8

About 1,3-bis(4-aminophenyl)-2-pentylpropane-1,3-dione

1,3-bis(4-aminophenyl)-2-pentylpropane-1,3-dione (PubChem CID 172726729) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1,3-bis(4-aminophenyl)-2-pentylpropane-1,3-dione.

Molecular Properties

Compound Name1,3-bis(4-aminophenyl)-2-pentylpropane-1,3-dione
PubChem CID172726729
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name1,3-bis(4-aminophenyl)-2-pentylpropane-1,3-dione
SMILESCCCCCC(C(=O)c1ccc(N)cc1)C(=O)c1ccc(N)cc1
InChIInChI=1S/C20H24N2O2/c1-2-3-4-5-18(19(23)14-6-10-16(21)11-7-14)20(24)15-8-12-17(22)13-9-15/h6-13,18H,2-5,21-22H2,1H3
InChIKeyHGBMPPJRUBSIGI-UHFFFAOYSA-N
XLogP4.11
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-benzoyldodecanamide
CID 87280750
4-aminobenzoic acid;(2R)-octan-2-ol
CID 71443340
ethyl 2-(4-methoxybenzoyl)octanoate
CID 71505430
2-(4-chlorobenzoyl)hexanoic acid
CID 67831538
3-(octan-2-ylamino)propyl 4-aminobenzoate
CID 24843549
4-(1-aminooctyl)aniline
CID 137458153
2-benzoyl-N-phenylheptanamide
CID 87965233
1-(4-aminophenyl)-2-ethylsulfonyl-3-hydroxypropan-1-one
CID 102549968
tetradecyl 4-aminobenzoate
CID 66970570
[1-(heptan-2-ylamino)-2-methylpropan-2-yl] 4-aminobenzoate;hydrochloride
CID 131700933
2-pentyl-1-phenylheptan-1-one
CID 67882345
4-amino-N-pentyl-N-propan-2-ylbenzamide
CID 54905871

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-aminophenyl)-2-pentylpropane-1,3-dione?
The IUPAC name of 1,3-bis(4-aminophenyl)-2-pentylpropane-1,3-dione (CID 172726729) is 1,3-bis(4-aminophenyl)-2-pentylpropane-1,3-dione.
What is the SMILES notation for 1,3-bis(4-aminophenyl)-2-pentylpropane-1,3-dione?
The canonical SMILES for 1,3-bis(4-aminophenyl)-2-pentylpropane-1,3-dione is CCCCCC(C(=O)c1ccc(N)cc1)C(=O)c1ccc(N)cc1.
What is the InChIKey of 1,3-bis(4-aminophenyl)-2-pentylpropane-1,3-dione?
The InChIKey is HGBMPPJRUBSIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-2-3-4-5-18(19(23)14-6-10-16(21)11-7-14)20(24)15-8-12-17(22)13-9-15/h6-13,18H,2-5,21-22H2,1H3.
What are the key properties of 1,3-bis(4-aminophenyl)-2-pentylpropane-1,3-dione?
1,3-bis(4-aminophenyl)-2-pentylpropane-1,3-dione has a molecular weight of 324.42 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-aminophenyl)-2-pentylpropane-1,3-dione is sourced from PubChem (CID 172726729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).