N-[5-(4-bromoanilino)-1,3-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3,3-dimethylbutanamide

C24H31BrN2O — CID 25000134

IUPACN-[5-(4-bromoanilino)-1,3-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3,3-dimethylbutanamide
SMILESCc1cc2c(c(C)c1NC(=O)CC(C)(C)C)CCCC2Nc1ccc(Br)cc1
InChIInChI=1S/C24H31BrN2O/c1-15-13-20-19(16(2)23(15)27-22(28)14-24(3,4)5)7-6-8-21(20)26-18-11-9-17(25)10-12-18/h9-13,21,26H,6-8,14H2,1-5H3,(H,27,28)
InChIKeyNUWYIRQVINNCFM-UHFFFAOYSA-N
MW443.43 g/mol
LogP6.93
Rot. Bonds4

About N-[5-(4-bromoanilino)-1,3-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3,3-dimethylbutanamide

N-[5-(4-bromoanilino)-1,3-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3,3-dimethylbutanamide (PubChem CID 25000134) has the molecular formula C24H31BrN2O and a molecular weight of 443.43 g/mol. Its IUPAC name is N-[5-(4-bromoanilino)-1,3-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[5-(4-bromoanilino)-1,3-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3,3-dimethylbutanamide
PubChem CID25000134
Molecular FormulaC24H31BrN2O
Molecular Weight443.43 g/mol
Exact Mass442.16
IUPAC NameN-[5-(4-bromoanilino)-1,3-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3,3-dimethylbutanamide
SMILESCc1cc2c(c(C)c1NC(=O)CC(C)(C)C)CCCC2Nc1ccc(Br)cc1
InChIInChI=1S/C24H31BrN2O/c1-15-13-20-19(16(2)23(15)27-22(28)14-24(3,4)5)7-6-8-21(20)26-18-11-9-17(25)10-12-18/h9-13,21,26H,6-8,14H2,1-5H3,(H,27,28)
InChIKeyNUWYIRQVINNCFM-UHFFFAOYSA-N
XLogP6.93
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromoanilino)-1,3-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[5-(4-bromoanilino)-1,3-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3,3-dimethylbutanamide (CID 25000134) is N-[5-(4-bromoanilino)-1,3-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[5-(4-bromoanilino)-1,3-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[5-(4-bromoanilino)-1,3-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3,3-dimethylbutanamide is Cc1cc2c(c(C)c1NC(=O)CC(C)(C)C)CCCC2Nc1ccc(Br)cc1.
What is the InChIKey of N-[5-(4-bromoanilino)-1,3-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3,3-dimethylbutanamide?
The InChIKey is NUWYIRQVINNCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O/c1-15-13-20-19(16(2)23(15)27-22(28)14-24(3,4)5)7-6-8-21(20)26-18-11-9-17(25)10-12-18/h9-13,21,26H,6-8,14H2,1-5H3,(H,27,28).
What are the key properties of N-[5-(4-bromoanilino)-1,3-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3,3-dimethylbutanamide?
N-[5-(4-bromoanilino)-1,3-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3,3-dimethylbutanamide has a molecular weight of 443.43 g/mol, XLogP of 6.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromoanilino)-1,3-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 25000134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).