(3,4-diaminophenyl)-[2-[3-(dibutylamino)butan-2-yloxy]phenyl]methanone

C25H37N3O2 — CID 21451658

IUPAC(3,4-diaminophenyl)-[2-[3-(dibutylamino)butan-2-yloxy]phenyl]methanone
SMILESCCCCN(CCCC)C(C)C(C)Oc1ccccc1C(=O)c1ccc(N)c(N)c1
InChIInChI=1S/C25H37N3O2/c1-5-7-15-28(16-8-6-2)18(3)19(4)30-24-12-10-9-11-21(24)25(29)20-13-14-22(26)23(27)17-20/h9-14,17-19H,5-8,15-16,26-27H2,1-4H3
InChIKeyDHSLNNRFGYNMTC-UHFFFAOYSA-N
MW411.59 g/mol
LogP5.14
Rot. Bonds12

About (3,4-diaminophenyl)-[2-[3-(dibutylamino)butan-2-yloxy]phenyl]methanone

(3,4-diaminophenyl)-[2-[3-(dibutylamino)butan-2-yloxy]phenyl]methanone (PubChem CID 21451658) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is (3,4-diaminophenyl)-[2-[3-(dibutylamino)butan-2-yloxy]phenyl]methanone.

Molecular Properties

Compound Name(3,4-diaminophenyl)-[2-[3-(dibutylamino)butan-2-yloxy]phenyl]methanone
PubChem CID21451658
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC Name(3,4-diaminophenyl)-[2-[3-(dibutylamino)butan-2-yloxy]phenyl]methanone
SMILESCCCCN(CCCC)C(C)C(C)Oc1ccccc1C(=O)c1ccc(N)c(N)c1
InChIInChI=1S/C25H37N3O2/c1-5-7-15-28(16-8-6-2)18(3)19(4)30-24-12-10-9-11-21(24)25(29)20-13-14-22(26)23(27)17-20/h9-14,17-19H,5-8,15-16,26-27H2,1-4H3
InChIKeyDHSLNNRFGYNMTC-UHFFFAOYSA-N
XLogP5.14
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3,4-diaminophenyl)-[4-[1-(dibutylamino)propan-2-yloxy]phenyl]methanone
CID 21451501
(3,4-diaminophenyl)-[2-(1-morpholin-2-ylpropan-2-yloxy)phenyl]methanone
CID 21451538
(3,4-diaminophenyl)-[2-(2-morpholin-4-ylpropoxy)phenyl]methanone
CID 154418436
2-[1-(dipentylamino)pentoxy]benzoic acid
CID 66774571
[2-[1-(dibutylamino)butyl]phenyl]-phenylmethanone
CID 139607341
1-(3-amino-4-propan-2-yloxyphenyl)-3-[butyl(methyl)amino]propan-1-one
CID 82064965
[4-(dimethylamino)phenyl]-(2-propan-2-yloxyphenyl)methanone
CID 105119950
N-(2-aminoethyl)-N-butyl-2-(difluoromethoxy)benzamide
CID 63754069
(3,4-diaminophenyl)-[4-[2-(diethylamino)propoxy]phenyl]methanone
CID 21451825
2,3-dihydro-1H-indol-5-yl-(2-propan-2-yloxyphenyl)methanone
CID 116554090
(2-ethoxyphenyl)-(4-propan-2-yloxyphenyl)methanone
CID 43161508
[2-(2-butanoyloxybenzoyl)phenyl] butanoate
CID 139701045

Frequently Asked Questions

What is the IUPAC name of (3,4-diaminophenyl)-[2-[3-(dibutylamino)butan-2-yloxy]phenyl]methanone?
The IUPAC name of (3,4-diaminophenyl)-[2-[3-(dibutylamino)butan-2-yloxy]phenyl]methanone (CID 21451658) is (3,4-diaminophenyl)-[2-[3-(dibutylamino)butan-2-yloxy]phenyl]methanone.
What is the SMILES notation for (3,4-diaminophenyl)-[2-[3-(dibutylamino)butan-2-yloxy]phenyl]methanone?
The canonical SMILES for (3,4-diaminophenyl)-[2-[3-(dibutylamino)butan-2-yloxy]phenyl]methanone is CCCCN(CCCC)C(C)C(C)Oc1ccccc1C(=O)c1ccc(N)c(N)c1.
What is the InChIKey of (3,4-diaminophenyl)-[2-[3-(dibutylamino)butan-2-yloxy]phenyl]methanone?
The InChIKey is DHSLNNRFGYNMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-5-7-15-28(16-8-6-2)18(3)19(4)30-24-12-10-9-11-21(24)25(29)20-13-14-22(26)23(27)17-20/h9-14,17-19H,5-8,15-16,26-27H2,1-4H3.
What are the key properties of (3,4-diaminophenyl)-[2-[3-(dibutylamino)butan-2-yloxy]phenyl]methanone?
(3,4-diaminophenyl)-[2-[3-(dibutylamino)butan-2-yloxy]phenyl]methanone has a molecular weight of 411.59 g/mol, XLogP of 5.14, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diaminophenyl)-[2-[3-(dibutylamino)butan-2-yloxy]phenyl]methanone is sourced from PubChem (CID 21451658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).