Skip to content

1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide

C36H49ClN2O2 — CID 158866268

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide
SMILESCNC(=O)c1ccc(C)c(C(C)C)c1.Cc1ccc(C(=O)NC2CC2)cc1C(C)C.Cc1cccc(Cl)c1C(C)C
InChIInChI=1S/C14H19NO.C12H17NO.C10H13Cl/c1-9(2)13-8-11(5-4-10(13)3)14(16)15-12-6-7-12;1-8(2)11-7-10(12(14)13-4)6-5-9(11)3;1-7(2)10-8(3)5-4-6-9(10)11/h4-5,8-9,12H,6-7H2,1-3H3,(H,15,16);5-8H,1-4H3,(H,13,14);4-7H,1-3H3
InChIKeyJBGPYBHSLFZZAY-UHFFFAOYSA-N
MW577.25 g/mol
LogP9.26
Rot. Bonds6

About 1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide

1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide (PubChem CID 158866268) has the molecular formula C36H49ClN2O2 and a molecular weight of 577.25 g/mol. Its IUPAC name is 1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide.

Molecular Properties

Compound Name1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide
PubChem CID158866268
Molecular FormulaC36H49ClN2O2
Molecular Weight577.25 g/mol
Exact Mass576.35
IUPAC Name1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide
SMILESCNC(=O)c1ccc(C)c(C(C)C)c1.Cc1ccc(C(=O)NC2CC2)cc1C(C)C.Cc1cccc(Cl)c1C(C)C
InChIInChI=1S/C14H19NO.C12H17NO.C10H13Cl/c1-9(2)13-8-11(5-4-10(13)3)14(16)15-12-6-7-12;1-8(2)11-7-10(12(14)13-4)6-5-9(11)3;1-7(2)10-8(3)5-4-6-9(10)11/h4-5,8-9,12H,6-7H2,1-3H3,(H,15,16);5-8H,1-4H3,(H,13,14);4-7H,1-3H3
InChIKeyJBGPYBHSLFZZAY-UHFFFAOYSA-N
XLogP9.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.25
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide?
The IUPAC name of 1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide (CID 158866268) is 1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide.
What is the SMILES notation for 1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide?
The canonical SMILES for 1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide is CNC(=O)c1ccc(C)c(C(C)C)c1.Cc1ccc(C(=O)NC2CC2)cc1C(C)C.Cc1cccc(Cl)c1C(C)C.
What is the InChIKey of 1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide?
The InChIKey is JBGPYBHSLFZZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.C12H17NO.C10H13Cl/c1-9(2)13-8-11(5-4-10(13)3)14(16)15-12-6-7-12;1-8(2)11-7-10(12(14)13-4)6-5-9(11)3;1-7(2)10-8(3)5-4-6-9(10)11/h4-5,8-9,12H,6-7H2,1-3H3,(H,15,16);5-8H,1-4H3,(H,13,14);4-7H,1-3H3.
What are the key properties of 1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide?
1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide has a molecular weight of 577.25 g/mol, XLogP of 9.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide is sourced from PubChem (CID 158866268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.