(4-aminophenyl)-[1-[1-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysen-5-yl]methanone

C30H34N2O — CID 174360304

IUPAC(4-aminophenyl)-[1-[1-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysen-5-yl]methanone
SMILESCCC(C1CCCc2c1ccc1c2C(C(=O)c2ccc(N)cc2)Cc2ccccc2-1)N(C)C
InChIInChI=1S/C30H34N2O/c1-4-28(32(2)3)24-10-7-11-25-23(24)16-17-26-22-9-6-5-8-20(22)18-27(29(25)26)30(33)19-12-14-21(31)15-13-19/h5-6,8-9,12-17,24,27-28H,4,7,10-11,18,31H2,1-3H3
InChIKeyWPJWBYZRBNRFNE-UHFFFAOYSA-N
MW438.62 g/mol
LogP6.22
Rot. Bonds5

About (4-aminophenyl)-[1-[1-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysen-5-yl]methanone

(4-aminophenyl)-[1-[1-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysen-5-yl]methanone (PubChem CID 174360304) has the molecular formula C30H34N2O and a molecular weight of 438.62 g/mol. Its IUPAC name is (4-aminophenyl)-[1-[1-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysen-5-yl]methanone.

Molecular Properties

Compound Name(4-aminophenyl)-[1-[1-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysen-5-yl]methanone
PubChem CID174360304
Molecular FormulaC30H34N2O
Molecular Weight438.62 g/mol
Exact Mass438.27
IUPAC Name(4-aminophenyl)-[1-[1-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysen-5-yl]methanone
SMILESCCC(C1CCCc2c1ccc1c2C(C(=O)c2ccc(N)cc2)Cc2ccccc2-1)N(C)C
InChIInChI=1S/C30H34N2O/c1-4-28(32(2)3)24-10-7-11-25-23(24)16-17-26-22-9-6-5-8-20(22)18-27(29(25)26)30(33)19-12-14-21(31)15-13-19/h5-6,8-9,12-17,24,27-28H,4,7,10-11,18,31H2,1-3H3
InChIKeyWPJWBYZRBNRFNE-UHFFFAOYSA-N
XLogP6.22
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[1-[1-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysen-5-yl]methanone?
The IUPAC name of (4-aminophenyl)-[1-[1-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysen-5-yl]methanone (CID 174360304) is (4-aminophenyl)-[1-[1-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysen-5-yl]methanone.
What is the SMILES notation for (4-aminophenyl)-[1-[1-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysen-5-yl]methanone?
The canonical SMILES for (4-aminophenyl)-[1-[1-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysen-5-yl]methanone is CCC(C1CCCc2c1ccc1c2C(C(=O)c2ccc(N)cc2)Cc2ccccc2-1)N(C)C.
What is the InChIKey of (4-aminophenyl)-[1-[1-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysen-5-yl]methanone?
The InChIKey is WPJWBYZRBNRFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O/c1-4-28(32(2)3)24-10-7-11-25-23(24)16-17-26-22-9-6-5-8-20(22)18-27(29(25)26)30(33)19-12-14-21(31)15-13-19/h5-6,8-9,12-17,24,27-28H,4,7,10-11,18,31H2,1-3H3.
What are the key properties of (4-aminophenyl)-[1-[1-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysen-5-yl]methanone?
(4-aminophenyl)-[1-[1-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysen-5-yl]methanone has a molecular weight of 438.62 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[1-[1-(dimethylamino)propyl]-1,2,3,4,5,6-hexahydrochrysen-5-yl]methanone is sourced from PubChem (CID 174360304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).