(3,4-diaminophenyl)-[4-[2-(diethylamino)propoxy]phenyl]methanone

C20H27N3O2 — CID 21451825

IUPAC(3,4-diaminophenyl)-[4-[2-(diethylamino)propoxy]phenyl]methanone
SMILESCCN(CC)C(C)COc1ccc(C(=O)c2ccc(N)c(N)c2)cc1
InChIInChI=1S/C20H27N3O2/c1-4-23(5-2)14(3)13-25-17-9-6-15(7-10-17)20(24)16-8-11-18(21)19(22)12-16/h6-12,14H,4-5,13,21-22H2,1-3H3
InChIKeyCDSWZFBZFCORNA-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.19
Rot. Bonds8

About (3,4-diaminophenyl)-[4-[2-(diethylamino)propoxy]phenyl]methanone

(3,4-diaminophenyl)-[4-[2-(diethylamino)propoxy]phenyl]methanone (PubChem CID 21451825) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (3,4-diaminophenyl)-[4-[2-(diethylamino)propoxy]phenyl]methanone.

Molecular Properties

Compound Name(3,4-diaminophenyl)-[4-[2-(diethylamino)propoxy]phenyl]methanone
PubChem CID21451825
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name(3,4-diaminophenyl)-[4-[2-(diethylamino)propoxy]phenyl]methanone
SMILESCCN(CC)C(C)COc1ccc(C(=O)c2ccc(N)c(N)c2)cc1
InChIInChI=1S/C20H27N3O2/c1-4-23(5-2)14(3)13-25-17-9-6-15(7-10-17)20(24)16-8-11-18(21)19(22)12-16/h6-12,14H,4-5,13,21-22H2,1-3H3
InChIKeyCDSWZFBZFCORNA-UHFFFAOYSA-N
XLogP3.19
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.19
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-amino-4-methylphenyl)-(4-propoxyphenyl)methanone
CID 116550966
(4-methylphenyl)-[4-(2-methylpropoxy)phenyl]methanone
CID 786610
(4-methoxyphenyl)-[4-(2-methylpropoxy)phenyl]methanone
CID 5023093
N,N-diethyl-4-(2-methylpropoxy)benzamide
CID 60635917
bis[3-amino-4-(4-propan-2-ylphenoxy)phenyl]methanone
CID 139784246
[(2S)-2-(diethylamino)-3-methylpentyl] 4-amino-3-butoxybenzoate
CID 59226345
4-(2-sulfanylpropoxy)benzamide
CID 137429548
ethane;[4-(2-ethylbutoxy)phenyl]-phenylmethanone
CID 143798927
(3-amino-2,6-difluorophenyl)-(4-ethoxyphenyl)methanone
CID 79773002
(4-aminophenyl)-[3-tert-butyl-4-(2-methylpropoxy)phenyl]methanone
CID 82263950
[4-[4-(4-aminophenoxy)phenoxy]phenyl]-(4-aminophenyl)methanone
CID 58298849

Frequently Asked Questions

What is the IUPAC name of (3,4-diaminophenyl)-[4-[2-(diethylamino)propoxy]phenyl]methanone?
The IUPAC name of (3,4-diaminophenyl)-[4-[2-(diethylamino)propoxy]phenyl]methanone (CID 21451825) is (3,4-diaminophenyl)-[4-[2-(diethylamino)propoxy]phenyl]methanone.
What is the SMILES notation for (3,4-diaminophenyl)-[4-[2-(diethylamino)propoxy]phenyl]methanone?
The canonical SMILES for (3,4-diaminophenyl)-[4-[2-(diethylamino)propoxy]phenyl]methanone is CCN(CC)C(C)COc1ccc(C(=O)c2ccc(N)c(N)c2)cc1.
What is the InChIKey of (3,4-diaminophenyl)-[4-[2-(diethylamino)propoxy]phenyl]methanone?
The InChIKey is CDSWZFBZFCORNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-4-23(5-2)14(3)13-25-17-9-6-15(7-10-17)20(24)16-8-11-18(21)19(22)12-16/h6-12,14H,4-5,13,21-22H2,1-3H3.
What are the key properties of (3,4-diaminophenyl)-[4-[2-(diethylamino)propoxy]phenyl]methanone?
(3,4-diaminophenyl)-[4-[2-(diethylamino)propoxy]phenyl]methanone has a molecular weight of 341.46 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diaminophenyl)-[4-[2-(diethylamino)propoxy]phenyl]methanone is sourced from PubChem (CID 21451825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).