(3,4-diaminophenyl)-[4-[1-(dibutylamino)propan-2-yloxy]phenyl]methanone

C24H35N3O2 — CID 21451501

IUPAC(3,4-diaminophenyl)-[4-[1-(dibutylamino)propan-2-yloxy]phenyl]methanone
SMILESCCCCN(CCCC)CC(C)Oc1ccc(C(=O)c2ccc(N)c(N)c2)cc1
InChIInChI=1S/C24H35N3O2/c1-4-6-14-27(15-7-5-2)17-18(3)29-21-11-8-19(9-12-21)24(28)20-10-13-22(25)23(26)16-20/h8-13,16,18H,4-7,14-15,17,25-26H2,1-3H3
InChIKeySPGKVMYFFVXTIQ-UHFFFAOYSA-N
MW397.56 g/mol
LogP4.75
Rot. Bonds12

About (3,4-diaminophenyl)-[4-[1-(dibutylamino)propan-2-yloxy]phenyl]methanone

(3,4-diaminophenyl)-[4-[1-(dibutylamino)propan-2-yloxy]phenyl]methanone (PubChem CID 21451501) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is (3,4-diaminophenyl)-[4-[1-(dibutylamino)propan-2-yloxy]phenyl]methanone.

Molecular Properties

Compound Name(3,4-diaminophenyl)-[4-[1-(dibutylamino)propan-2-yloxy]phenyl]methanone
PubChem CID21451501
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name(3,4-diaminophenyl)-[4-[1-(dibutylamino)propan-2-yloxy]phenyl]methanone
SMILESCCCCN(CCCC)CC(C)Oc1ccc(C(=O)c2ccc(N)c(N)c2)cc1
InChIInChI=1S/C24H35N3O2/c1-4-6-14-27(15-7-5-2)17-18(3)29-21-11-8-19(9-12-21)24(28)20-10-13-22(25)23(26)16-20/h8-13,16,18H,4-7,14-15,17,25-26H2,1-3H3
InChIKeySPGKVMYFFVXTIQ-UHFFFAOYSA-N
XLogP4.75
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.75
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-[2-(diethylamino)propoxy]phenyl]methanone
CID 21451825
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857
(3,4-diaminophenyl)-[2-[3-(dibutylamino)butan-2-yloxy]phenyl]methanone
CID 21451658
4-hexan-2-yloxybenzoic acid
CID 19593666
1-(4-aminophenyl)-2-[butyl(ethyl)amino]ethanone
CID 82256582
(3-amino-4-methylphenyl)-(4-propoxyphenyl)methanone
CID 116550966
2-methyl-4-pentan-2-yloxyaniline
CID 102980398
1-(4-propan-2-yloxyphenyl)pentan-1-one
CID 2170743
1-(3-amino-4-propan-2-yloxyphenyl)-3-[butyl(methyl)amino]propan-1-one
CID 82064965
ethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate
CID 144556802
4-[3-[1-[di(propan-2-yl)amino]propan-2-yloxy]phenoxy]benzene-1,2-diamine
CID 21451838
1-(4-aminophenoxy)-3-[butyl(2-hydroxyethyl)amino]propan-2-ol
CID 61444137

Frequently Asked Questions

What is the IUPAC name of (3,4-diaminophenyl)-[4-[1-(dibutylamino)propan-2-yloxy]phenyl]methanone?
The IUPAC name of (3,4-diaminophenyl)-[4-[1-(dibutylamino)propan-2-yloxy]phenyl]methanone (CID 21451501) is (3,4-diaminophenyl)-[4-[1-(dibutylamino)propan-2-yloxy]phenyl]methanone.
What is the SMILES notation for (3,4-diaminophenyl)-[4-[1-(dibutylamino)propan-2-yloxy]phenyl]methanone?
The canonical SMILES for (3,4-diaminophenyl)-[4-[1-(dibutylamino)propan-2-yloxy]phenyl]methanone is CCCCN(CCCC)CC(C)Oc1ccc(C(=O)c2ccc(N)c(N)c2)cc1.
What is the InChIKey of (3,4-diaminophenyl)-[4-[1-(dibutylamino)propan-2-yloxy]phenyl]methanone?
The InChIKey is SPGKVMYFFVXTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2/c1-4-6-14-27(15-7-5-2)17-18(3)29-21-11-8-19(9-12-21)24(28)20-10-13-22(25)23(26)16-20/h8-13,16,18H,4-7,14-15,17,25-26H2,1-3H3.
What are the key properties of (3,4-diaminophenyl)-[4-[1-(dibutylamino)propan-2-yloxy]phenyl]methanone?
(3,4-diaminophenyl)-[4-[1-(dibutylamino)propan-2-yloxy]phenyl]methanone has a molecular weight of 397.56 g/mol, XLogP of 4.75, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diaminophenyl)-[4-[1-(dibutylamino)propan-2-yloxy]phenyl]methanone is sourced from PubChem (CID 21451501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).