2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine

C33H41ClN2O — CID 70283144

IUPAC2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
SMILESCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.CN(C)CCC=C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C20H23N.C13H18ClNO/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h3-6,8-12H,7,13-15H2,1-2H3;5-9,15H,1-4H3
InChIKeyPRBWXKKHOFGNSX-UHFFFAOYSA-N
MW517.16 g/mol
LogP7.47
Rot. Bonds6

About 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine

2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine (PubChem CID 70283144) has the molecular formula C33H41ClN2O and a molecular weight of 517.16 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
PubChem CID70283144
Molecular FormulaC33H41ClN2O
Molecular Weight517.16 g/mol
Exact Mass516.29
IUPAC Name2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
SMILESCC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.CN(C)CCC=C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C20H23N.C13H18ClNO/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h3-6,8-12H,7,13-15H2,1-2H3;5-9,15H,1-4H3
InChIKeyPRBWXKKHOFGNSX-UHFFFAOYSA-N
XLogP7.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.16
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

Analyze 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine with MolForge

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Related Compounds

(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416166
bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride
CID 69303018
(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416165
(3E)-3-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine
CID 90474628
3-amino-2-hydroxybenzoic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
CID 68963830
1-(3-chlorophenyl)-2-(2-methylbutan-2-ylamino)propan-1-one;hydrochloride
CID 3031068
(3Z)-3-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine
CID 146488072
2-(tert-butylamino)-1-(3-chlorophenyl)-4-methylpentan-1-one
CID 44542657
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)-2-deuteriopropan-1-one
CID 72950433
3-(8-chloro-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 151240600
3-(4-chlorophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]thiourea
CID 5147018
3-(3-bromophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]urea
CID 3779819

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine?
The IUPAC name of 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine (CID 70283144) is 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine.
What is the SMILES notation for 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine?
The canonical SMILES for 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine is CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.CN(C)CCC=C1c2ccccc2CCc2ccccc21.
What is the InChIKey of 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine?
The InChIKey is PRBWXKKHOFGNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N.C13H18ClNO/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h3-6,8-12H,7,13-15H2,1-2H3;5-9,15H,1-4H3.
What are the key properties of 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine?
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine has a molecular weight of 517.16 g/mol, XLogP of 7.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine is sourced from PubChem (CID 70283144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).