(2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

C14H19BrN2O — CID 80953724

IUPAC(2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1ccc(Br)c(C(=O)N2CCCN(C)CC2)c1
InChIInChI=1S/C14H19BrN2O/c1-11-4-5-13(15)12(10-11)14(18)17-7-3-6-16(2)8-9-17/h4-5,10H,3,6-9H2,1-2H3
InChIKeyXBEYXXJUYJFLEL-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.54
Rot. Bonds1

About (2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

(2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 80953724) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID80953724
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name(2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1ccc(Br)c(C(=O)N2CCCN(C)CC2)c1
InChIInChI=1S/C14H19BrN2O/c1-11-4-5-13(15)12(10-11)14(18)17-7-3-6-16(2)8-9-17/h4-5,10H,3,6-9H2,1-2H3
InChIKeyXBEYXXJUYJFLEL-UHFFFAOYSA-N
XLogP2.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-5-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 80974460
(2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 81117829
(2,4-dimethylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 925313
(2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 81002288
(2-bromo-5-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 80973187
(2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone
CID 81117231
1-(2-bromo-5-methylbenzoyl)piperidine-4-carboxamide
CID 80948959
1-(2-bromo-5-methylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 81110057
(5-bromo-2-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769373
(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 81005616
azetidin-1-yl-(2-fluoro-5-methylphenyl)methanone
CID 118296976
(2-bromo-5-methylphenyl)-(4-propylpiperidin-1-yl)methanone
CID 81110133

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 80953724) is (2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is Cc1ccc(Br)c(C(=O)N2CCCN(C)CC2)c1.
What is the InChIKey of (2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is XBEYXXJUYJFLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-11-4-5-13(15)12(10-11)14(18)17-7-3-6-16(2)8-9-17/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of (2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 311.22 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 80953724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).